REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bi6_1_A DATA FIRST_RESID 293 DATA SEQUENCE SRYTTEFHEL EKIGSGEFGS VFKCVKRLDG CIYAIKRSKK PLAGSVDEQN DATA SEQUENCE ALREVYAHAV LGQHSHVVRY FSAWAEDDHM LIQNEYCNGG SLADAISENY DATA SEQUENCE RIMSYFKEAE LKDLLLQVGR GLRYIHSMSL VHMDIKPSNI FISXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXKVMFKIG DLGHVTRISS PQVEEGDSRF LANEVLQENY DATA SEQUENCE THLPKADIFA LALTVVCAAG AEPLPRNGDQ WHEIRQGRLP RIPQVLSQEF DATA SEQUENCE TELLKVMIHP DPERRPSAMA LVKHSVLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 293 S HA 0.000 nan 4.470 nan 0.000 0.327 293 S C 0.000 174.690 174.600 0.150 0.000 1.055 293 S CA 0.000 58.295 58.200 0.159 0.000 1.107 293 S CB 0.000 63.337 63.200 0.229 0.000 0.593 294 R N 0.850 121.449 120.500 0.165 0.000 2.094 294 R HA -0.166 4.174 4.340 -0.001 0.000 0.239 294 R C 1.926 178.363 176.300 0.228 0.000 1.137 294 R CA 2.284 58.414 56.100 0.051 0.000 0.943 294 R CB -0.885 29.268 30.300 -0.244 0.000 0.850 294 R HN 0.777 nan 8.270 nan 0.000 0.433 295 Y N 1.446 121.988 120.300 0.403 0.000 2.030 295 Y HA -0.318 4.232 4.550 -0.001 0.000 0.272 295 Y C 2.305 178.397 175.900 0.321 0.000 1.185 295 Y CA 2.684 61.082 58.100 0.497 0.000 1.120 295 Y CB -0.808 37.858 38.460 0.343 0.000 0.955 295 Y HN 0.120 nan 8.280 nan 0.000 0.495 296 T N -1.420 113.219 114.554 0.142 0.000 2.746 296 T HA -0.201 4.148 4.350 -0.001 0.000 0.267 296 T C 1.916 176.599 174.700 -0.028 0.000 1.039 296 T CA 1.967 64.068 62.100 0.002 0.000 1.142 296 T CB -0.713 68.194 68.868 0.064 0.000 0.866 296 T HN 0.512 nan 8.240 nan 0.000 0.444 297 T N 0.995 115.543 114.554 -0.011 0.000 2.942 297 T HA -0.039 4.311 4.350 -0.001 0.000 0.265 297 T C 1.731 176.337 174.700 -0.157 0.000 1.062 297 T CA 0.770 62.826 62.100 -0.073 0.000 1.139 297 T CB -0.115 68.714 68.868 -0.066 0.000 0.883 297 T HN 0.182 nan 8.240 nan 0.000 0.468 298 E N -0.303 119.769 120.200 -0.215 0.000 2.400 298 E HA 0.203 4.552 4.350 -0.001 0.000 0.195 298 E C -0.505 175.646 176.600 -0.748 0.000 1.012 298 E CA 0.255 56.337 56.400 -0.529 0.000 0.875 298 E CB 0.306 29.565 29.700 -0.734 0.000 0.859 298 E HN 0.527 nan 8.360 nan 0.000 0.498 299 F N -0.330 119.519 119.950 -0.168 0.000 2.565 299 F HA 0.246 4.772 4.527 -0.001 0.000 0.313 299 F C 0.056 175.765 175.800 -0.152 0.000 1.091 299 F CA -1.249 56.650 58.000 -0.168 0.000 0.915 299 F CB 1.400 40.242 39.000 -0.263 0.000 1.208 299 F HN -0.187 nan 8.300 nan 0.000 0.453 300 H N 2.487 121.556 119.070 -0.003 0.000 2.690 300 H HA 0.196 4.752 4.556 -0.001 0.000 0.289 300 H C -0.345 174.956 175.328 -0.045 0.000 1.089 300 H CA -0.648 55.369 56.048 -0.052 0.000 1.299 300 H CB 0.599 30.335 29.762 -0.042 0.000 1.405 300 H HN 0.638 nan 8.280 nan 0.000 0.463 301 E N 5.154 125.284 120.200 -0.116 0.000 2.406 301 E HA 0.000 4.350 4.350 -0.001 0.000 0.258 301 E C 0.434 176.868 176.600 -0.277 0.000 1.043 301 E CA 0.038 56.340 56.400 -0.163 0.000 0.929 301 E CB 0.498 30.105 29.700 -0.155 0.000 0.969 301 E HN 0.781 nan 8.360 nan 0.000 0.462 302 L N 3.587 124.666 121.223 -0.240 0.000 2.253 302 L HA 0.247 4.586 4.340 -0.001 0.000 0.205 302 L C 0.932 177.767 176.870 -0.058 0.000 1.078 302 L CA 0.393 55.092 54.840 -0.236 0.000 0.805 302 L CB 0.207 42.123 42.059 -0.239 0.000 0.963 302 L HN 0.521 nan 8.230 nan 0.000 0.459 303 E N 0.332 120.557 120.200 0.042 0.000 2.381 303 E HA 0.130 4.480 4.350 -0.001 0.000 0.286 303 E C -1.323 175.365 176.600 0.147 0.000 0.960 303 E CA -0.582 55.866 56.400 0.080 0.000 0.793 303 E CB 1.800 31.508 29.700 0.012 0.000 1.225 303 E HN -0.111 nan 8.360 nan 0.000 0.420 304 K N 5.204 125.667 120.400 0.105 0.000 2.339 304 K HA 0.223 4.542 4.320 -0.001 0.000 0.286 304 K C 0.899 177.414 176.600 -0.143 0.000 1.050 304 K CA 0.014 56.185 56.287 -0.194 0.000 0.956 304 K CB 0.381 32.738 32.500 -0.238 0.000 0.990 304 K HN 0.582 nan 8.250 nan 0.000 0.475 305 I N 0.227 120.688 120.570 -0.181 0.000 4.327 305 I HA 0.409 4.578 4.170 -0.001 0.000 0.331 305 I C 0.386 176.473 176.117 -0.051 0.000 1.348 305 I CA -0.547 60.725 61.300 -0.046 0.000 1.152 305 I CB 1.099 39.132 38.000 0.055 0.000 1.151 305 I HN 0.539 nan 8.210 nan 0.000 0.410 306 G N 0.257 108.970 108.800 -0.146 0.000 2.703 306 G HA2 0.586 4.545 3.960 -0.001 0.000 0.294 306 G HA3 0.586 4.545 3.960 -0.001 0.000 0.294 306 G C -1.702 173.105 174.900 -0.154 0.000 1.451 306 G CA -0.309 44.735 45.100 -0.092 0.000 0.869 306 G HN 0.005 nan 8.290 nan 0.000 0.516 307 S N -1.352 114.298 115.700 -0.083 0.000 2.540 307 S HA 0.939 5.408 4.470 -0.001 0.000 0.275 307 S C 0.026 174.608 174.600 -0.031 0.000 1.123 307 S CA 0.036 58.191 58.200 -0.075 0.000 0.907 307 S CB 2.011 65.175 63.200 -0.059 0.000 1.081 307 S HN 1.707 nan 8.310 nan 0.000 0.476 308 G N 0.226 109.012 108.800 -0.023 0.000 2.608 308 G HA2 0.551 4.510 3.960 -0.001 0.000 0.291 308 G HA3 0.551 4.510 3.960 -0.001 0.000 0.291 308 G C 0.326 175.228 174.900 0.003 0.000 1.425 308 G CA 0.191 45.291 45.100 -0.002 0.000 0.787 308 G HN 0.677 nan 8.290 nan 0.000 0.484 309 E N -1.128 119.078 120.200 0.010 0.000 2.068 309 E HA -0.022 4.327 4.350 -0.001 0.000 0.207 309 E C 2.660 179.267 176.600 0.011 0.000 1.032 309 E CA 3.698 60.105 56.400 0.012 0.000 0.839 309 E CB -1.455 28.253 29.700 0.014 0.000 0.758 309 E HN 1.753 nan 8.360 nan 0.000 0.457 310 F N 1.022 120.978 119.950 0.010 0.000 1.980 310 F HA 0.393 4.919 4.527 -0.001 0.000 0.298 310 F C 2.020 177.821 175.800 0.003 0.000 1.255 310 F CA 1.404 59.407 58.000 0.006 0.000 1.179 310 F CB -1.206 37.797 39.000 0.005 0.000 0.957 310 F HN 0.645 nan 8.300 nan 0.000 0.507 311 G N -1.044 107.751 108.800 -0.009 0.000 2.557 311 G HA2 0.484 4.444 3.960 -0.001 0.000 0.302 311 G HA3 0.484 4.444 3.960 -0.001 0.000 0.302 311 G C -0.730 174.140 174.900 -0.049 0.000 1.311 311 G CA 0.359 45.443 45.100 -0.028 0.000 1.030 311 G HN 0.689 nan 8.290 nan 0.000 0.509 312 S N -1.822 113.835 115.700 -0.071 0.000 2.568 312 S HA 0.629 5.099 4.470 -0.001 0.000 0.302 312 S C -0.510 173.949 174.600 -0.235 0.000 1.082 312 S CA -0.446 57.633 58.200 -0.202 0.000 1.009 312 S CB 1.930 64.980 63.200 -0.251 0.000 1.069 312 S HN 0.468 nan 8.310 nan 0.000 0.500 313 V N 2.891 122.573 119.914 -0.387 0.000 2.459 313 V HA 0.611 4.730 4.120 -0.001 0.000 0.295 313 V C -1.283 174.511 176.094 -0.499 0.000 1.029 313 V CA -0.555 61.586 62.300 -0.264 0.000 0.874 313 V CB 0.852 32.608 31.823 -0.112 0.000 0.985 313 V HN 0.753 nan 8.190 nan 0.000 0.438 314 F N 2.146 122.091 119.950 -0.007 0.000 2.551 314 F HA 0.521 5.048 4.527 -0.001 0.000 0.316 314 F C 0.188 175.979 175.800 -0.016 0.000 1.089 314 F CA -0.942 57.063 58.000 0.009 0.000 0.915 314 F CB 1.911 40.949 39.000 0.063 0.000 1.186 314 F HN 0.317 nan 8.300 nan 0.000 0.456 315 K N 2.901 123.356 120.400 0.092 0.000 2.312 315 K HA 0.554 4.873 4.320 -0.001 0.000 0.287 315 K C -1.536 175.016 176.600 -0.080 0.000 1.062 315 K CA -0.062 56.155 56.287 -0.117 0.000 0.934 315 K CB 0.240 32.555 32.500 -0.309 0.000 1.027 315 K HN 0.775 nan 8.250 nan 0.000 0.478 316 C N 3.558 122.818 119.300 -0.066 0.000 2.626 316 C HA 0.417 4.877 4.460 -0.001 0.000 0.310 316 C C -0.484 174.547 174.990 0.069 0.000 1.191 316 C CA -1.116 57.904 59.018 0.004 0.000 1.517 316 C CB 1.368 29.133 27.740 0.042 0.000 2.102 316 C HN 0.559 nan 8.230 nan 0.000 0.479 317 V N 2.583 122.536 119.914 0.064 0.000 2.432 317 V HA 0.294 4.413 4.120 -0.001 0.000 0.275 317 V C 0.294 176.532 176.094 0.240 0.000 1.043 317 V CA -0.398 61.973 62.300 0.119 0.000 0.925 317 V CB 1.004 32.859 31.823 0.053 0.000 0.985 317 V HN 0.823 nan 8.190 nan 0.000 0.466 318 K N 4.375 124.938 120.400 0.272 0.000 2.349 318 K HA 0.254 4.573 4.320 -0.001 0.000 0.288 318 K C 1.160 177.695 176.600 -0.110 0.000 1.058 318 K CA -0.342 55.915 56.287 -0.050 0.000 0.953 318 K CB 0.518 33.006 32.500 -0.019 0.000 0.997 318 K HN 0.566 nan 8.250 nan 0.000 0.477 319 R N 2.732 123.103 120.500 -0.216 0.000 2.096 319 R HA -0.152 4.187 4.340 -0.001 0.000 0.235 319 R C 1.888 178.114 176.300 -0.124 0.000 1.127 319 R CA 0.984 57.003 56.100 -0.136 0.000 0.968 319 R CB -0.255 29.952 30.300 -0.156 0.000 0.861 319 R HN 0.545 nan 8.270 nan 0.000 0.440 320 L N 1.433 122.557 121.223 -0.165 0.000 2.162 320 L HA -0.081 4.259 4.340 -0.001 0.000 0.205 320 L C 1.442 178.265 176.870 -0.079 0.000 1.086 320 L CA 1.797 56.563 54.840 -0.124 0.000 0.778 320 L CB -0.062 41.908 42.059 -0.148 0.000 0.928 320 L HN 0.155 nan 8.230 nan 0.000 0.446 321 D N -1.842 118.520 120.400 -0.063 0.000 2.379 321 D HA 0.150 4.790 4.640 -0.001 0.000 0.208 321 D C 1.609 177.905 176.300 -0.005 0.000 1.065 321 D CA 0.624 54.615 54.000 -0.016 0.000 0.848 321 D CB -0.074 40.736 40.800 0.016 0.000 0.949 321 D HN 0.309 nan 8.370 nan 0.000 0.509 322 G N -0.275 108.519 108.800 -0.011 0.000 2.168 322 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.263 322 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.263 322 G C 0.389 175.273 174.900 -0.027 0.000 0.977 322 G CA 0.499 45.591 45.100 -0.014 0.000 0.659 322 G HN 0.509 nan 8.290 nan 0.000 0.533 323 C N -0.120 119.164 119.300 -0.028 0.000 2.335 323 C HA 0.767 5.226 4.460 -0.001 0.000 0.363 323 C C 0.951 175.781 174.990 -0.266 0.000 1.198 323 C CA -0.842 58.057 59.018 -0.198 0.000 2.279 323 C CB 0.925 28.418 27.740 -0.413 0.000 2.334 323 C HN 0.414 nan 8.230 nan 0.000 0.559 324 I N 1.382 121.700 120.570 -0.420 0.000 2.385 324 I HA 0.412 4.581 4.170 -0.001 0.000 0.294 324 I C -0.780 174.963 176.117 -0.622 0.000 0.988 324 I CA 0.024 61.107 61.300 -0.362 0.000 1.265 324 I CB 0.594 38.412 38.000 -0.303 0.000 1.388 324 I HN 0.570 nan 8.210 nan 0.000 0.480 325 Y N 3.464 123.728 120.300 -0.061 0.000 2.576 325 Y HA 0.696 5.246 4.550 -0.001 0.000 0.346 325 Y C 0.103 176.002 175.900 -0.002 0.000 1.018 325 Y CA -1.138 56.948 58.100 -0.022 0.000 1.050 325 Y CB 1.842 40.267 38.460 -0.060 0.000 1.280 325 Y HN 0.519 nan 8.280 nan 0.000 0.474 326 A N 3.094 126.059 122.820 0.241 0.000 2.289 326 A HA 0.744 5.064 4.320 -0.001 0.000 0.298 326 A C -0.869 176.768 177.584 0.089 0.000 1.208 326 A CA -0.410 51.725 52.037 0.162 0.000 0.845 326 A CB -0.169 18.912 19.000 0.135 0.000 1.125 326 A HN 0.677 nan 8.150 nan 0.000 0.517 327 I N 2.428 123.037 120.570 0.064 0.000 2.418 327 I HA 0.323 4.493 4.170 -0.001 0.000 0.287 327 I C 0.038 176.156 176.117 0.002 0.000 1.008 327 I CA -0.491 60.806 61.300 -0.004 0.000 1.104 327 I CB 1.956 39.939 38.000 -0.028 0.000 1.264 327 I HN 0.696 nan 8.210 nan 0.000 0.438 328 K N 6.870 127.225 120.400 -0.076 0.000 2.185 328 K HA 0.503 4.822 4.320 -0.001 0.000 0.269 328 K C -0.596 175.899 176.600 -0.176 0.000 0.987 328 K CA -0.687 55.551 56.287 -0.082 0.000 0.865 328 K CB 1.431 33.896 32.500 -0.058 0.000 1.090 328 K HN 0.566 nan 8.250 nan 0.000 0.450 329 R N 2.768 123.170 120.500 -0.163 0.000 2.371 329 R HA 0.218 4.558 4.340 -0.001 0.000 0.312 329 R C -1.159 175.047 176.300 -0.158 0.000 0.980 329 R CA -0.331 55.603 56.100 -0.276 0.000 0.867 329 R CB 1.037 31.076 30.300 -0.434 0.000 1.163 329 R HN 0.838 nan 8.270 nan 0.000 0.492 330 S N 1.545 117.189 115.700 -0.094 0.000 2.689 330 S HA 0.694 5.163 4.470 -0.001 0.000 0.306 330 S C -0.390 174.284 174.600 0.123 0.000 1.104 330 S CA -0.996 57.204 58.200 -0.001 0.000 0.973 330 S CB 1.519 64.703 63.200 -0.027 0.000 1.121 330 S HN 0.579 nan 8.310 nan 0.000 0.523 331 K N 0.649 121.112 120.400 0.105 0.000 2.276 331 K HA 0.411 4.730 4.320 -0.001 0.000 0.283 331 K C -0.097 176.490 176.600 -0.023 0.000 1.044 331 K CA -0.669 55.651 56.287 0.055 0.000 0.944 331 K CB -0.042 32.460 32.500 0.003 0.000 1.012 331 K HN 0.762 nan 8.250 nan 0.000 0.472 332 K N 4.170 124.528 120.400 -0.070 0.000 2.436 332 K HA 0.072 4.391 4.320 -0.001 0.000 0.282 332 K C -1.989 174.578 176.600 -0.054 0.000 1.044 332 K CA -1.179 55.072 56.287 -0.059 0.000 1.028 332 K CB 0.405 32.866 32.500 -0.065 0.000 0.919 332 K HN 0.535 nan 8.250 nan 0.000 0.474 333 P HA 0.005 nan 4.420 nan 0.000 0.272 333 P C -0.472 176.807 177.300 -0.035 0.000 1.240 333 P CA -0.366 62.710 63.100 -0.040 0.000 0.791 333 P CB 0.351 32.026 31.700 -0.043 0.000 0.978 334 L N 0.840 122.045 121.223 -0.030 0.000 2.513 334 L HA 0.418 4.758 4.340 -0.001 0.000 0.272 334 L C 1.210 178.069 176.870 -0.018 0.000 1.187 334 L CA -0.571 54.255 54.840 -0.023 0.000 0.895 334 L CB -1.752 40.295 42.059 -0.020 0.000 1.147 334 L HN 0.709 nan 8.230 nan 0.000 0.483 335 A N 3.066 125.878 122.820 -0.013 0.000 2.587 335 A HA 0.500 4.819 4.320 -0.001 0.000 0.233 335 A C 1.889 179.470 177.584 -0.005 0.000 1.049 335 A CA 0.902 52.936 52.037 -0.006 0.000 0.754 335 A CB -0.541 18.458 19.000 -0.001 0.000 0.977 335 A HN 3.008 nan 8.150 nan 0.000 0.509 336 G N 1.121 109.920 108.800 -0.001 0.000 2.257 336 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.267 336 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.267 336 G C 0.719 175.616 174.900 -0.005 0.000 0.984 336 G CA 1.295 46.396 45.100 0.001 0.000 0.626 336 G HN 2.238 nan 8.290 nan 0.000 0.540 337 S N -0.568 115.125 115.700 -0.011 0.000 2.593 337 S HA 0.518 4.987 4.470 -0.001 0.000 0.269 337 S C 1.428 176.017 174.600 -0.019 0.000 1.334 337 S CA -0.014 58.176 58.200 -0.015 0.000 1.015 337 S CB 2.062 65.250 63.200 -0.020 0.000 0.912 337 S HN 0.736 nan 8.310 nan 0.000 0.541 338 V N 1.639 121.541 119.914 -0.021 0.000 2.688 338 V HA -0.177 3.942 4.120 -0.001 0.000 0.256 338 V C 1.606 177.676 176.094 -0.040 0.000 1.084 338 V CA 2.291 64.575 62.300 -0.027 0.000 1.103 338 V CB -1.180 30.628 31.823 -0.025 0.000 0.688 338 V HN 0.874 nan 8.190 nan 0.000 0.480 339 D N -0.750 119.626 120.400 -0.040 0.000 2.162 339 D HA -0.138 4.501 4.640 -0.001 0.000 0.203 339 D C 2.133 178.397 176.300 -0.059 0.000 0.967 339 D CA 0.962 54.931 54.000 -0.051 0.000 0.840 339 D CB -0.126 40.648 40.800 -0.044 0.000 0.972 339 D HN 0.505 nan 8.370 nan 0.000 0.482 340 E N 0.804 120.976 120.200 -0.048 0.000 2.051 340 E HA -0.256 4.093 4.350 -0.001 0.000 0.192 340 E C 1.848 178.408 176.600 -0.066 0.000 0.991 340 E CA 0.954 57.322 56.400 -0.053 0.000 0.799 340 E CB 0.063 29.743 29.700 -0.034 0.000 0.748 340 E HN 0.309 nan 8.360 nan 0.000 0.449 341 Q N 0.189 119.961 119.800 -0.046 0.000 2.096 341 Q HA -0.239 4.100 4.340 -0.001 0.000 0.208 341 Q C 2.082 178.035 176.000 -0.078 0.000 0.993 341 Q CA 1.913 57.693 55.803 -0.039 0.000 0.862 341 Q CB -0.257 28.470 28.738 -0.019 0.000 0.915 341 Q HN 0.223 nan 8.270 nan 0.000 0.416 342 N N -0.009 118.637 118.700 -0.091 0.000 2.084 342 N HA -0.137 4.602 4.740 -0.001 0.000 0.190 342 N C 1.561 176.984 175.510 -0.145 0.000 1.030 342 N CA 1.428 54.405 53.050 -0.121 0.000 0.849 342 N CB -0.205 38.205 38.487 -0.127 0.000 1.012 342 N HN 0.292 nan 8.380 nan 0.000 0.423 343 A N 0.240 122.980 122.820 -0.133 0.000 1.908 343 A HA -0.091 4.229 4.320 -0.001 0.000 0.218 343 A C 2.188 179.646 177.584 -0.209 0.000 1.181 343 A CA 1.107 53.059 52.037 -0.140 0.000 0.627 343 A CB -0.725 18.209 19.000 -0.110 0.000 0.818 343 A HN 0.338 nan 8.150 nan 0.000 0.445 344 L N -1.623 119.433 121.223 -0.278 0.000 2.179 344 L HA -0.036 4.304 4.340 -0.001 0.000 0.208 344 L C 2.741 179.133 176.870 -0.797 0.000 1.096 344 L CA 0.562 55.069 54.840 -0.555 0.000 0.779 344 L CB -0.364 41.384 42.059 -0.519 0.000 0.922 344 L HN 0.329 nan 8.230 nan 0.000 0.443 345 R N 0.154 120.424 120.500 -0.384 0.000 2.127 345 R HA -0.235 4.105 4.340 -0.001 0.000 0.238 345 R C 2.131 178.318 176.300 -0.188 0.000 1.134 345 R CA 1.645 57.632 56.100 -0.189 0.000 0.975 345 R CB -0.190 30.058 30.300 -0.086 0.000 0.865 345 R HN 0.423 nan 8.270 nan 0.000 0.447 346 E N 0.392 120.472 120.200 -0.201 0.000 2.110 346 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 346 E C 1.791 178.311 176.600 -0.133 0.000 0.988 346 E CA 1.222 57.533 56.400 -0.147 0.000 0.804 346 E CB 0.197 29.843 29.700 -0.089 0.000 0.745 346 E HN 0.096 nan 8.360 nan 0.000 0.458 347 V N 0.418 120.206 119.914 -0.209 0.000 2.307 347 V HA -0.242 3.877 4.120 -0.001 0.000 0.245 347 V C 1.987 177.973 176.094 -0.180 0.000 1.045 347 V CA 1.848 64.019 62.300 -0.216 0.000 1.024 347 V CB -0.814 30.870 31.823 -0.232 0.000 0.651 347 V HN 0.391 nan 8.190 nan 0.000 0.449 348 Y N 0.494 120.730 120.300 -0.107 0.000 2.200 348 Y HA -0.153 4.396 4.550 -0.001 0.000 0.290 348 Y C 2.648 178.475 175.900 -0.121 0.000 1.137 348 Y CA 0.695 58.736 58.100 -0.099 0.000 1.163 348 Y CB -0.521 37.900 38.460 -0.065 0.000 0.988 348 Y HN 0.230 nan 8.280 nan 0.000 0.518 349 A N 0.054 122.872 122.820 -0.003 0.000 1.883 349 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 349 A C 1.864 179.375 177.584 -0.123 0.000 1.186 349 A CA 1.872 53.860 52.037 -0.083 0.000 0.624 349 A CB -0.979 17.934 19.000 -0.145 0.000 0.822 349 A HN 0.465 nan 8.150 nan 0.000 0.444 350 H N -0.506 118.458 119.070 -0.177 0.000 2.387 350 H HA -0.035 4.521 4.556 -0.001 0.000 0.299 350 H C 2.357 177.490 175.328 -0.324 0.000 1.090 350 H CA 1.471 57.364 56.048 -0.259 0.000 1.332 350 H CB -0.333 29.140 29.762 -0.480 0.000 1.386 350 H HN 0.496 nan 8.280 nan 0.000 0.516 351 A N 0.663 123.303 122.820 -0.299 0.000 2.206 351 A HA 0.016 4.335 4.320 -0.001 0.000 0.211 351 A C 2.155 179.764 177.584 0.041 0.000 1.158 351 A CA 1.106 53.067 52.037 -0.127 0.000 0.761 351 A CB -0.258 18.697 19.000 -0.074 0.000 0.801 351 A HN 0.294 nan 8.150 nan 0.000 0.473 352 V N -4.480 115.452 119.914 0.029 0.000 3.528 352 V HA 0.433 4.552 4.120 -0.001 0.000 0.294 352 V C 0.578 176.721 176.094 0.080 0.000 1.404 352 V CA 0.270 62.597 62.300 0.045 0.000 1.065 352 V CB -0.283 31.539 31.823 -0.002 0.000 0.904 352 V HN 0.262 nan 8.190 nan 0.000 0.435 353 L N 1.339 122.646 121.223 0.141 0.000 3.186 353 L HA 0.593 4.932 4.340 -0.001 0.000 0.292 353 L C 1.475 178.570 176.870 0.375 0.000 1.303 353 L CA 0.388 55.400 54.840 0.287 0.000 0.940 353 L CB 0.703 42.860 42.059 0.162 0.000 1.358 353 L HN 0.323 nan 8.230 nan 0.000 0.581 354 G N -1.026 107.957 108.800 0.306 0.000 3.337 354 G HA2 0.009 3.969 3.960 -0.001 0.000 0.246 354 G HA3 0.009 3.969 3.960 -0.001 0.000 0.246 354 G C 0.931 175.913 174.900 0.137 0.000 1.131 354 G CA 0.032 45.258 45.100 0.210 0.000 0.773 354 G HN 0.156 nan 8.290 nan 0.000 0.544 355 Q N 0.115 120.019 119.800 0.174 0.000 2.219 355 Q HA 0.140 4.480 4.340 -0.001 0.000 0.209 355 Q C -0.415 175.461 176.000 -0.207 0.000 0.854 355 Q CA -0.096 55.722 55.803 0.025 0.000 0.960 355 Q CB 0.463 29.284 28.738 0.138 0.000 1.116 355 Q HN 0.547 nan 8.270 nan 0.000 0.500 356 H N 0.080 118.922 119.070 -0.381 0.000 2.495 356 H HA 0.176 4.732 4.556 -0.001 0.000 0.348 356 H C 0.726 175.902 175.328 -0.252 0.000 1.113 356 H CA 0.054 55.788 56.048 -0.523 0.000 1.195 356 H CB 1.613 30.798 29.762 -0.963 0.000 1.521 356 H HN 0.017 nan 8.280 nan 0.000 0.509 357 S N 2.919 118.226 115.700 -0.655 0.000 2.507 357 S HA -0.084 4.386 4.470 -0.001 0.000 0.235 357 S C 0.700 174.963 174.600 -0.560 0.000 0.988 357 S CA 0.637 58.525 58.200 -0.520 0.000 0.944 357 S CB -0.112 62.754 63.200 -0.556 0.000 0.762 357 S HN 0.662 nan 8.310 nan 0.000 0.526 358 H N 0.172 119.361 119.070 0.199 0.000 2.486 358 H HA 0.531 5.086 4.556 -0.001 0.000 0.284 358 H C -0.663 174.828 175.328 0.272 0.000 1.103 358 H CA -0.124 56.091 56.048 0.278 0.000 1.089 358 H CB 0.506 30.451 29.762 0.305 0.000 1.603 358 H HN 0.225 nan 8.280 nan 0.000 0.557 359 V N 1.505 121.594 119.914 0.291 0.000 2.638 359 V HA 0.122 4.241 4.120 -0.001 0.000 0.306 359 V C 0.449 176.689 176.094 0.242 0.000 1.052 359 V CA -0.963 61.504 62.300 0.277 0.000 0.885 359 V CB 2.924 34.934 31.823 0.312 0.000 0.999 359 V HN -0.066 nan 8.190 nan 0.000 0.424 360 V N 5.477 125.556 119.914 0.275 0.000 2.584 360 V HA 0.037 4.157 4.120 -0.001 0.000 0.303 360 V C 0.806 177.064 176.094 0.273 0.000 1.035 360 V CA 0.090 62.542 62.300 0.253 0.000 1.172 360 V CB 0.089 32.071 31.823 0.265 0.000 0.896 360 V HN 0.741 nan 8.190 nan 0.000 0.486 361 R N 3.656 124.277 120.500 0.202 0.000 2.590 361 R HA 0.217 4.556 4.340 -0.001 0.000 0.274 361 R C -0.469 175.904 176.300 0.122 0.000 1.061 361 R CA -0.303 55.873 56.100 0.127 0.000 1.081 361 R CB -0.076 30.232 30.300 0.013 0.000 0.984 361 R HN 0.659 nan 8.270 nan 0.000 0.448 362 Y N 2.275 122.501 120.300 -0.123 0.000 2.323 362 Y HA 0.266 4.816 4.550 -0.001 0.000 0.331 362 Y C -0.105 175.587 175.900 -0.347 0.000 1.092 362 Y CA -0.527 57.464 58.100 -0.182 0.000 1.150 362 Y CB 0.639 39.028 38.460 -0.120 0.000 1.200 362 Y HN 0.555 nan 8.280 nan 0.000 0.472 363 F N 1.739 121.357 119.950 -0.554 0.000 2.490 363 F HA 0.338 4.865 4.527 -0.001 0.000 0.280 363 F C 0.885 176.198 175.800 -0.813 0.000 1.030 363 F CA 0.563 58.250 58.000 -0.523 0.000 1.367 363 F CB 0.162 39.011 39.000 -0.252 0.000 1.131 363 F HN 0.464 nan 8.300 nan 0.000 0.632 364 S N -1.189 114.109 115.700 -0.670 0.000 2.578 364 S HA 0.786 5.255 4.470 -0.001 0.000 0.272 364 S C -1.834 172.867 174.600 0.169 0.000 1.145 364 S CA -0.297 57.777 58.200 -0.210 0.000 0.835 364 S CB 1.115 64.385 63.200 0.117 0.000 1.104 364 S HN 0.316 nan 8.310 nan 0.000 0.458 365 A N 1.661 124.746 122.820 0.441 0.000 2.515 365 A HA 0.943 5.262 4.320 -0.001 0.000 0.298 365 A C -1.541 176.348 177.584 0.509 0.000 1.059 365 A CA -0.593 51.674 52.037 0.383 0.000 0.698 365 A CB 0.917 20.107 19.000 0.316 0.000 1.289 365 A HN 1.515 nan 8.150 nan 0.000 0.404 366 W N -0.451 120.903 121.300 0.089 0.000 3.005 366 W HA 0.779 5.439 4.660 -0.001 0.000 0.343 366 W C -0.707 175.849 176.519 0.062 0.000 1.243 366 W CA -0.402 56.989 57.345 0.077 0.000 1.186 366 W CB 0.993 30.502 29.460 0.082 0.000 1.453 366 W HN 1.271 nan 8.180 nan 0.000 0.575 367 A N 1.714 124.676 122.820 0.236 0.000 2.365 367 A HA 0.893 5.212 4.320 -0.001 0.000 0.318 367 A C -0.887 176.820 177.584 0.206 0.000 1.091 367 A CA -0.541 51.561 52.037 0.108 0.000 0.763 367 A CB 1.688 20.738 19.000 0.083 0.000 1.248 367 A HN 0.955 nan 8.150 nan 0.000 0.442 368 E N 2.095 122.381 120.200 0.143 0.000 2.935 368 E HA 0.417 4.766 4.350 -0.001 0.000 0.321 368 E C -1.222 175.455 176.600 0.128 0.000 1.070 368 E CA -0.522 55.982 56.400 0.173 0.000 0.882 368 E CB 0.645 30.522 29.700 0.294 0.000 1.224 368 E HN 0.549 nan 8.360 nan 0.000 0.445 369 D N 1.633 122.085 120.400 0.087 0.000 3.507 369 D HA -0.234 4.405 4.640 -0.001 0.000 0.195 369 D C -0.198 176.066 176.300 -0.060 0.000 1.323 369 D CA 1.472 55.488 54.000 0.025 0.000 1.106 369 D CB -0.817 40.024 40.800 0.069 0.000 0.619 369 D HN 0.723 nan 8.370 nan 0.000 0.732 370 D N 0.282 120.556 120.400 -0.210 0.000 2.889 370 D HA 0.204 4.843 4.640 -0.001 0.000 0.243 370 D C -0.774 175.266 176.300 -0.434 0.000 1.270 370 D CA 0.091 53.929 54.000 -0.268 0.000 0.838 370 D CB -0.292 40.354 40.800 -0.257 0.000 1.040 370 D HN 0.286 nan 8.370 nan 0.000 0.480 371 H N -0.238 118.804 119.070 -0.047 0.000 2.538 371 H HA 0.405 4.961 4.556 -0.001 0.000 0.353 371 H C -0.613 174.636 175.328 -0.131 0.000 1.109 371 H CA -1.017 54.974 56.048 -0.095 0.000 1.192 371 H CB 1.885 31.570 29.762 -0.127 0.000 1.555 371 H HN 0.072 nan 8.280 nan 0.000 0.518 372 M N 3.617 123.202 119.600 -0.024 0.000 2.180 372 M HA 0.394 4.873 4.480 -0.001 0.000 0.350 372 M C -1.856 174.276 176.300 -0.281 0.000 1.125 372 M CA -0.605 54.612 55.300 -0.137 0.000 1.031 372 M CB 0.389 32.932 32.600 -0.095 0.000 1.623 372 M HN 0.415 nan 8.290 nan 0.000 0.451 373 L N 6.088 126.993 121.223 -0.529 0.000 2.362 373 L HA 0.690 5.029 4.340 -0.001 0.000 0.271 373 L C -0.973 175.518 176.870 -0.632 0.000 1.002 373 L CA -0.368 54.015 54.840 -0.761 0.000 0.818 373 L CB 2.006 43.232 42.059 -1.389 0.000 1.298 373 L HN 0.730 nan 8.230 nan 0.000 0.420 374 I N 1.810 122.141 120.570 -0.399 0.000 2.466 374 I HA 0.410 4.579 4.170 -0.001 0.000 0.289 374 I C -1.022 175.019 176.117 -0.127 0.000 1.026 374 I CA -0.182 61.025 61.300 -0.155 0.000 1.078 374 I CB 1.612 39.603 38.000 -0.015 0.000 1.249 374 I HN 0.723 nan 8.210 nan 0.000 0.429 375 Q N 6.813 126.609 119.800 -0.006 0.000 2.348 375 Q HA 0.443 4.782 4.340 -0.001 0.000 0.265 375 Q C -1.633 174.448 176.000 0.134 0.000 0.998 375 Q CA -0.624 55.197 55.803 0.030 0.000 0.831 375 Q CB 1.152 29.944 28.738 0.090 0.000 1.251 375 Q HN 0.668 nan 8.270 nan 0.000 0.456 376 N N 2.174 120.992 118.700 0.198 0.000 2.453 376 N HA 0.179 4.918 4.740 -0.001 0.000 0.290 376 N C -1.232 174.550 175.510 0.453 0.000 1.250 376 N CA -0.662 52.563 53.050 0.291 0.000 0.815 376 N CB 1.522 40.052 38.487 0.072 0.000 1.381 376 N HN 0.655 nan 8.380 nan 0.000 0.510 377 E N 0.656 121.165 120.200 0.516 0.000 2.529 377 E HA -0.159 4.191 4.350 -0.001 0.000 0.259 377 E C -0.918 175.782 176.600 0.167 0.000 0.966 377 E CA 0.129 56.752 56.400 0.371 0.000 0.937 377 E CB 0.277 30.168 29.700 0.318 0.000 0.923 377 E HN 0.339 nan 8.360 nan 0.000 0.468 378 Y N 4.989 125.266 120.300 -0.039 0.000 2.359 378 Y HA 0.193 4.743 4.550 -0.001 0.000 0.334 378 Y C -0.739 175.135 175.900 -0.043 0.000 1.058 378 Y CA -0.986 57.072 58.100 -0.070 0.000 1.244 378 Y CB 0.527 38.920 38.460 -0.112 0.000 1.187 378 Y HN 0.482 nan 8.280 nan 0.000 0.510 379 C N 7.876 126.779 119.300 -0.662 0.000 2.251 379 C HA 0.167 4.626 4.460 -0.001 0.000 0.323 379 C C 1.222 175.738 174.990 -0.789 0.000 1.241 379 C CA -1.005 57.721 59.018 -0.486 0.000 1.601 379 C CB -0.523 27.133 27.740 -0.140 0.000 2.251 379 C HN 0.924 nan 8.230 nan 0.000 0.488 380 N N 1.657 120.000 118.700 -0.595 0.000 2.521 380 N HA -0.020 4.719 4.740 -0.001 0.000 0.188 380 N C 1.244 176.679 175.510 -0.126 0.000 1.146 380 N CA 0.820 53.638 53.050 -0.388 0.000 0.893 380 N CB -0.055 38.409 38.487 -0.038 0.000 0.975 380 N HN 0.790 nan 8.380 nan 0.000 0.451 381 G N -1.072 107.672 108.800 -0.093 0.000 3.042 381 G HA2 0.452 4.412 3.960 -0.001 0.000 0.212 381 G HA3 0.452 4.412 3.960 -0.001 0.000 0.212 381 G C 0.774 175.704 174.900 0.051 0.000 1.166 381 G CA 0.076 45.173 45.100 -0.006 0.000 0.767 381 G HN 0.661 nan 8.290 nan 0.000 0.546 382 G N 0.211 109.045 108.800 0.057 0.000 2.645 382 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.246 382 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.246 382 G C 0.396 175.423 174.900 0.212 0.000 1.322 382 G CA 0.173 45.365 45.100 0.153 0.000 0.898 382 G HN 1.494 nan 8.290 nan 0.000 0.573 383 S N -0.907 114.866 115.700 0.121 0.000 2.646 383 S HA 0.571 5.041 4.470 -0.001 0.000 0.276 383 S C 1.422 175.993 174.600 -0.048 0.000 1.222 383 S CA 0.265 58.389 58.200 -0.127 0.000 1.014 383 S CB 1.781 64.837 63.200 -0.240 0.000 0.991 383 S HN 1.887 nan 8.310 nan 0.000 0.533 384 L N 2.114 123.271 121.223 -0.110 0.000 2.079 384 L HA 0.034 4.373 4.340 -0.001 0.000 0.210 384 L C 2.587 179.432 176.870 -0.043 0.000 1.081 384 L CA 2.385 57.211 54.840 -0.022 0.000 0.752 384 L CB -1.469 40.528 42.059 -0.104 0.000 0.896 384 L HN 0.959 nan 8.230 nan 0.000 0.433 385 A N -0.543 122.216 122.820 -0.101 0.000 1.892 385 A HA -0.281 4.039 4.320 -0.001 0.000 0.218 385 A C 2.011 179.598 177.584 0.005 0.000 1.188 385 A CA 2.212 54.213 52.037 -0.059 0.000 0.631 385 A CB -0.955 18.000 19.000 -0.075 0.000 0.822 385 A HN 0.558 nan 8.150 nan 0.000 0.447 386 D N -0.232 120.182 120.400 0.024 0.000 2.117 386 D HA 0.011 4.651 4.640 -0.001 0.000 0.198 386 D C 2.240 178.600 176.300 0.100 0.000 0.982 386 D CA 1.436 55.472 54.000 0.060 0.000 0.828 386 D CB -0.527 40.312 40.800 0.065 0.000 0.967 386 D HN 0.434 nan 8.370 nan 0.000 0.464 387 A N 0.797 123.697 122.820 0.133 0.000 1.940 387 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 387 A C 2.352 180.087 177.584 0.252 0.000 1.176 387 A CA 0.945 53.107 52.037 0.208 0.000 0.631 387 A CB -0.734 18.450 19.000 0.308 0.000 0.814 387 A HN 0.201 nan 8.150 nan 0.000 0.446 388 I N -0.190 120.494 120.570 0.191 0.000 2.142 388 I HA -0.259 3.911 4.170 -0.001 0.000 0.240 388 I C 2.741 178.972 176.117 0.190 0.000 1.078 388 I CA 1.540 62.941 61.300 0.169 0.000 1.343 388 I CB -0.460 37.558 38.000 0.031 0.000 1.046 388 I HN 0.248 nan 8.210 nan 0.000 0.405 389 S N 0.525 116.300 115.700 0.125 0.000 2.359 389 S HA -0.290 4.179 4.470 -0.001 0.000 0.223 389 S C 2.397 177.108 174.600 0.185 0.000 1.039 389 S CA 1.976 60.255 58.200 0.132 0.000 1.042 389 S CB -0.853 62.391 63.200 0.073 0.000 0.915 389 S HN 0.656 nan 8.310 nan 0.000 0.439 390 E N 2.518 122.808 120.200 0.151 0.000 2.049 390 E HA -0.256 4.093 4.350 -0.001 0.000 0.198 390 E C 1.741 178.432 176.600 0.153 0.000 1.007 390 E CA 1.777 58.257 56.400 0.133 0.000 0.809 390 E CB -1.300 28.462 29.700 0.103 0.000 0.749 390 E HN 0.527 nan 8.360 nan 0.000 0.450 391 N N -0.789 118.030 118.700 0.199 0.000 2.149 391 N HA -0.127 4.613 4.740 -0.001 0.000 0.188 391 N C 1.660 177.315 175.510 0.241 0.000 1.019 391 N CA 1.528 54.698 53.050 0.201 0.000 0.857 391 N CB -0.607 38.091 38.487 0.352 0.000 0.997 391 N HN 0.634 nan 8.380 nan 0.000 0.426 392 Y N 1.635 122.069 120.300 0.224 0.000 2.181 392 Y HA -0.113 4.436 4.550 -0.001 0.000 0.288 392 Y C 2.596 178.590 175.900 0.156 0.000 1.146 392 Y CA 1.558 59.813 58.100 0.258 0.000 1.164 392 Y CB -0.063 38.491 38.460 0.157 0.000 0.982 392 Y HN -0.024 nan 8.280 nan 0.000 0.515 393 R N 0.788 121.400 120.500 0.187 0.000 2.115 393 R HA -0.080 4.259 4.340 -0.001 0.000 0.226 393 R C 1.940 178.236 176.300 -0.006 0.000 1.100 393 R CA 1.764 57.916 56.100 0.087 0.000 0.980 393 R CB -0.497 29.872 30.300 0.115 0.000 0.875 393 R HN 0.632 nan 8.270 nan 0.000 0.445 394 I N -2.477 118.080 120.570 -0.022 0.000 3.793 394 I HA 0.203 4.372 4.170 -0.001 0.000 0.315 394 I C 0.176 176.194 176.117 -0.166 0.000 1.275 394 I CA 0.024 61.280 61.300 -0.073 0.000 1.214 394 I CB 0.068 38.035 38.000 -0.055 0.000 1.018 394 I HN 0.048 nan 8.210 nan 0.000 0.439 395 M N 1.218 120.674 119.600 -0.239 0.000 2.393 395 M HA -0.203 4.276 4.480 -0.001 0.000 0.201 395 M C 0.129 175.943 176.300 -0.810 0.000 0.403 395 M CA 0.646 55.668 55.300 -0.463 0.000 0.471 395 M CB -1.831 30.643 32.600 -0.209 0.000 1.669 395 M HN 0.501 nan 8.290 nan 0.000 0.864 396 S N -0.232 115.005 115.700 -0.772 0.000 2.756 396 S HA 0.693 5.162 4.470 -0.001 0.000 0.303 396 S C -0.744 173.579 174.600 -0.461 0.000 1.135 396 S CA -0.618 57.228 58.200 -0.590 0.000 1.066 396 S CB 0.823 63.870 63.200 -0.255 0.000 1.008 396 S HN 0.303 nan 8.310 nan 0.000 0.482 397 Y N 2.069 122.428 120.300 0.098 0.000 2.593 397 Y HA 0.593 5.142 4.550 -0.001 0.000 0.330 397 Y C 0.171 176.226 175.900 0.259 0.000 1.223 397 Y CA -1.475 56.745 58.100 0.201 0.000 1.350 397 Y CB 0.413 38.969 38.460 0.161 0.000 1.499 397 Y HN 0.429 nan 8.280 nan 0.000 0.554 398 F N 1.562 121.636 119.950 0.207 0.000 2.543 398 F HA 0.173 4.699 4.527 -0.001 0.000 0.375 398 F C 0.374 176.241 175.800 0.112 0.000 1.075 398 F CA -0.837 57.236 58.000 0.122 0.000 1.225 398 F CB -0.025 39.027 39.000 0.087 0.000 1.099 398 F HN 0.196 nan 8.300 nan 0.000 0.561 399 K N 1.756 122.272 120.400 0.192 0.000 2.107 399 K HA 0.077 4.396 4.320 -0.001 0.000 0.251 399 K C 1.340 177.988 176.600 0.081 0.000 1.012 399 K CA -0.400 55.957 56.287 0.116 0.000 0.920 399 K CB 0.584 33.110 32.500 0.042 0.000 1.033 399 K HN 0.696 nan 8.250 nan 0.000 0.478 400 E N 1.194 121.405 120.200 0.017 0.000 2.085 400 E HA -0.282 4.067 4.350 -0.001 0.000 0.194 400 E C 1.597 178.068 176.600 -0.214 0.000 0.994 400 E CA 1.659 57.992 56.400 -0.110 0.000 0.801 400 E CB -0.029 29.587 29.700 -0.141 0.000 0.743 400 E HN 0.659 nan 8.360 nan 0.000 0.453 401 A N 0.821 123.566 122.820 -0.124 0.000 1.933 401 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 401 A C 1.899 179.457 177.584 -0.043 0.000 1.175 401 A CA 1.745 53.719 52.037 -0.106 0.000 0.628 401 A CB -0.486 18.479 19.000 -0.058 0.000 0.814 401 A HN 0.394 nan 8.150 nan 0.000 0.444 402 E N -0.308 119.904 120.200 0.021 0.000 2.152 402 E HA -0.047 4.302 4.350 -0.001 0.000 0.192 402 E C 1.871 178.604 176.600 0.221 0.000 0.983 402 E CA 0.766 57.238 56.400 0.119 0.000 0.818 402 E CB -0.218 29.526 29.700 0.074 0.000 0.758 402 E HN 0.617 nan 8.360 nan 0.000 0.467 403 L N 0.979 122.301 121.223 0.166 0.000 2.056 403 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 403 L C 2.351 179.260 176.870 0.066 0.000 1.078 403 L CA 1.196 56.129 54.840 0.155 0.000 0.749 403 L CB -0.217 41.982 42.059 0.234 0.000 0.901 403 L HN 0.026 nan 8.230 nan 0.000 0.433 404 K N -0.268 120.040 120.400 -0.153 0.000 2.057 404 K HA -0.218 4.102 4.320 -0.001 0.000 0.206 404 K C 1.753 178.345 176.600 -0.014 0.000 1.050 404 K CA 1.692 57.884 56.287 -0.159 0.000 0.935 404 K CB -0.180 32.133 32.500 -0.310 0.000 0.715 404 K HN 0.199 nan 8.250 nan 0.000 0.439 405 D N 1.065 121.480 120.400 0.024 0.000 2.097 405 D HA -0.182 4.458 4.640 -0.001 0.000 0.195 405 D C 1.846 178.223 176.300 0.128 0.000 0.989 405 D CA 0.796 54.855 54.000 0.097 0.000 0.827 405 D CB -0.042 40.845 40.800 0.146 0.000 0.966 405 D HN -0.002 nan 8.370 nan 0.000 0.456 406 L N 0.086 121.350 121.223 0.069 0.000 1.990 406 L HA -0.126 4.213 4.340 -0.001 0.000 0.213 406 L C 2.240 179.008 176.870 -0.170 0.000 1.072 406 L CA 1.634 56.311 54.840 -0.271 0.000 0.755 406 L CB -1.135 40.628 42.059 -0.493 0.000 0.889 406 L HN 0.233 nan 8.230 nan 0.000 0.432 407 L N -0.968 120.213 121.223 -0.070 0.000 1.989 407 L HA -0.209 4.131 4.340 -0.001 0.000 0.211 407 L C 2.377 179.226 176.870 -0.036 0.000 1.071 407 L CA 2.079 56.898 54.840 -0.036 0.000 0.749 407 L CB -1.035 41.070 42.059 0.075 0.000 0.890 407 L HN 0.439 nan 8.230 nan 0.000 0.431 408 L N -0.692 120.524 121.223 -0.012 0.000 2.017 408 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 408 L C 2.536 179.355 176.870 -0.085 0.000 1.073 408 L CA 1.805 56.633 54.840 -0.021 0.000 0.745 408 L CB -0.743 41.318 42.059 0.002 0.000 0.894 408 L HN 0.433 nan 8.230 nan 0.000 0.432 409 Q N -1.237 118.491 119.800 -0.119 0.000 2.050 409 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 409 Q C 2.152 177.990 176.000 -0.268 0.000 0.980 409 Q CA 1.996 57.573 55.803 -0.376 0.000 0.840 409 Q CB -0.324 28.315 28.738 -0.164 0.000 0.898 409 Q HN 0.461 nan 8.270 nan 0.000 0.424 410 V N 0.601 120.457 119.914 -0.097 0.000 2.343 410 V HA -0.198 3.921 4.120 -0.001 0.000 0.247 410 V C 2.294 178.340 176.094 -0.080 0.000 1.051 410 V CA 1.844 64.106 62.300 -0.063 0.000 1.036 410 V CB -1.359 30.401 31.823 -0.106 0.000 0.654 410 V HN 0.534 nan 8.190 nan 0.000 0.451 411 G N 0.397 109.148 108.800 -0.081 0.000 2.574 411 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.220 411 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.220 411 G C 1.715 176.583 174.900 -0.053 0.000 1.173 411 G CA 1.259 46.321 45.100 -0.063 0.000 0.772 411 G HN 0.469 nan 8.290 nan 0.000 0.585 412 R N 0.111 120.590 120.500 -0.034 0.000 2.083 412 R HA -0.050 4.290 4.340 -0.001 0.000 0.237 412 R C 2.967 179.246 176.300 -0.035 0.000 1.137 412 R CA 1.127 57.252 56.100 0.041 0.000 0.951 412 R CB -0.828 29.563 30.300 0.153 0.000 0.851 412 R HN 0.372 nan 8.270 nan 0.000 0.434 413 G N 1.389 110.196 108.800 0.011 0.000 2.440 413 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.218 413 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.218 413 G C 1.455 176.282 174.900 -0.121 0.000 1.154 413 G CA 0.632 45.692 45.100 -0.068 0.000 0.767 413 G HN 0.139 nan 8.290 nan 0.000 0.552 414 L N -0.216 120.904 121.223 -0.173 0.000 2.141 414 L HA -0.004 4.335 4.340 -0.001 0.000 0.209 414 L C 2.920 179.519 176.870 -0.452 0.000 1.094 414 L CA 1.071 55.677 54.840 -0.390 0.000 0.763 414 L CB -0.347 41.443 42.059 -0.447 0.000 0.908 414 L HN 0.211 nan 8.230 nan 0.000 0.437 415 R N -0.537 119.841 120.500 -0.205 0.000 2.066 415 R HA -0.240 4.099 4.340 -0.001 0.000 0.232 415 R C 2.478 178.771 176.300 -0.012 0.000 1.131 415 R CA 1.700 57.757 56.100 -0.073 0.000 0.955 415 R CB -0.496 29.810 30.300 0.010 0.000 0.851 415 R HN 0.207 nan 8.270 nan 0.000 0.432 416 Y N 1.659 121.838 120.300 -0.202 0.000 2.030 416 Y HA -0.281 4.268 4.550 -0.001 0.000 0.274 416 Y C 2.080 177.927 175.900 -0.089 0.000 1.153 416 Y CA 2.162 60.149 58.100 -0.188 0.000 1.115 416 Y CB -0.625 37.533 38.460 -0.503 0.000 0.969 416 Y HN 0.032 nan 8.280 nan 0.000 0.488 417 I N -0.302 120.168 120.570 -0.167 0.000 2.113 417 I HA -0.479 3.691 4.170 -0.001 0.000 0.242 417 I C 2.377 178.485 176.117 -0.015 0.000 1.057 417 I CA 2.265 63.481 61.300 -0.141 0.000 1.314 417 I CB -0.781 37.217 38.000 -0.002 0.000 1.022 417 I HN 0.410 nan 8.210 nan 0.000 0.408 418 H N -0.255 118.776 119.070 -0.064 0.000 2.457 418 H HA -0.109 4.446 4.556 -0.001 0.000 0.294 418 H C 2.464 177.760 175.328 -0.052 0.000 1.064 418 H CA 1.109 57.133 56.048 -0.039 0.000 1.330 418 H CB 0.028 29.789 29.762 -0.002 0.000 1.395 418 H HN 0.443 nan 8.280 nan 0.000 0.541 419 S N 0.392 116.117 115.700 0.043 0.000 2.461 419 S HA -0.062 4.407 4.470 -0.001 0.000 0.228 419 S C 1.715 176.281 174.600 -0.057 0.000 1.005 419 S CA 0.409 58.611 58.200 0.004 0.000 0.942 419 S CB 0.064 63.275 63.200 0.019 0.000 0.776 419 S HN 0.185 nan 8.310 nan 0.000 0.514 420 M N 1.825 121.343 119.600 -0.136 0.000 2.691 420 M HA 0.300 4.780 4.480 -0.001 0.000 0.227 420 M C 0.677 176.932 176.300 -0.074 0.000 1.120 420 M CA -0.105 55.111 55.300 -0.139 0.000 1.034 420 M CB -1.449 31.013 32.600 -0.231 0.000 1.675 420 M HN 0.367 nan 8.290 nan 0.000 0.514 421 S N 0.432 116.108 115.700 -0.040 0.000 3.521 421 S HA -0.151 4.318 4.470 -0.001 0.000 0.328 421 S C 0.141 174.720 174.600 -0.035 0.000 1.165 421 S CA 0.512 58.692 58.200 -0.032 0.000 0.941 421 S CB -2.009 61.172 63.200 -0.032 0.000 0.951 421 S HN 0.520 nan 8.310 nan 0.000 0.539 422 L N 0.271 121.481 121.223 -0.020 0.000 2.303 422 L HA 0.909 5.248 4.340 -0.001 0.000 0.266 422 L C 0.143 177.042 176.870 0.048 0.000 1.011 422 L CA -1.190 53.644 54.840 -0.009 0.000 0.818 422 L CB 1.779 43.823 42.059 -0.025 0.000 1.326 422 L HN 0.111 nan 8.230 nan 0.000 0.435 423 V N -3.353 116.584 119.914 0.038 0.000 2.876 423 V HA 0.375 4.495 4.120 -0.001 0.000 0.312 423 V C 0.370 176.532 176.094 0.113 0.000 1.085 423 V CA -0.655 61.704 62.300 0.099 0.000 0.945 423 V CB 1.613 33.433 31.823 -0.005 0.000 1.017 423 V HN 0.808 nan 8.190 nan 0.000 0.428 424 H N 3.803 122.940 119.070 0.112 0.000 2.343 424 H HA 0.053 4.608 4.556 -0.001 0.000 0.303 424 H C 1.328 176.693 175.328 0.061 0.000 1.068 424 H CA 2.220 58.308 56.048 0.066 0.000 1.359 424 H CB 0.312 30.103 29.762 0.049 0.000 1.402 424 H HN 0.688 nan 8.280 nan 0.000 0.515 425 M N 0.096 119.825 119.600 0.214 0.000 2.931 425 M HA -0.230 4.250 4.480 -0.001 0.000 0.190 425 M C -0.405 175.944 176.300 0.081 0.000 0.626 425 M CA 1.238 56.618 55.300 0.134 0.000 0.722 425 M CB -2.019 30.632 32.600 0.085 0.000 2.597 425 M HN 0.444 nan 8.290 nan 0.000 0.299 426 D N 0.323 120.856 120.400 0.221 0.000 3.078 426 D HA 0.341 4.980 4.640 -0.001 0.000 0.363 426 D C -0.439 175.883 176.300 0.037 0.000 1.391 426 D CA -0.129 53.869 54.000 -0.004 0.000 0.754 426 D CB 0.535 41.132 40.800 -0.338 0.000 1.238 426 D HN 0.144 nan 8.370 nan 0.000 0.500 427 I N 2.508 123.043 120.570 -0.059 0.000 2.517 427 I HA 0.166 4.336 4.170 -0.001 0.000 0.285 427 I C 0.610 176.429 176.117 -0.497 0.000 1.106 427 I CA 0.539 61.646 61.300 -0.321 0.000 1.402 427 I CB -0.092 37.753 38.000 -0.258 0.000 1.399 427 I HN 0.248 nan 8.210 nan 0.000 0.535 428 K N 6.193 126.212 120.400 -0.634 0.000 2.625 428 K HA 0.442 4.762 4.320 -0.001 0.000 0.284 428 K C -2.938 173.278 176.600 -0.639 0.000 0.984 428 K CA -1.259 54.364 56.287 -1.106 0.000 0.865 428 K CB 1.245 32.988 32.500 -1.261 0.000 1.468 428 K HN -0.095 nan 8.250 nan 0.000 0.407 429 P HA -0.189 nan 4.420 nan 0.000 0.219 429 P C 0.972 178.073 177.300 -0.332 0.000 1.146 429 P CA 1.567 64.457 63.100 -0.350 0.000 0.808 429 P CB 0.068 31.629 31.700 -0.231 0.000 0.779 430 S N -2.093 113.430 115.700 -0.294 0.000 2.555 430 S HA 0.006 4.475 4.470 -0.001 0.000 0.230 430 S C 1.380 175.757 174.600 -0.372 0.000 0.978 430 S CA 0.591 58.635 58.200 -0.260 0.000 0.934 430 S CB -0.850 62.277 63.200 -0.122 0.000 0.766 430 S HN 0.074 nan 8.310 nan 0.000 0.533 431 N N 0.687 119.166 118.700 -0.369 0.000 2.203 431 N HA 0.397 5.137 4.740 -0.001 0.000 0.207 431 N C -0.696 174.588 175.510 -0.377 0.000 1.130 431 N CA 0.009 52.906 53.050 -0.255 0.000 0.861 431 N CB 0.394 38.840 38.487 -0.068 0.000 1.005 431 N HN 0.451 nan 8.380 nan 0.000 0.507 432 I N 0.771 121.011 120.570 -0.550 0.000 2.354 432 I HA 0.321 4.491 4.170 -0.001 0.000 0.292 432 I C -0.694 175.087 176.117 -0.559 0.000 0.989 432 I CA -0.622 60.466 61.300 -0.353 0.000 1.188 432 I CB 0.886 38.760 38.000 -0.210 0.000 1.342 432 I HN -0.227 nan 8.210 nan 0.000 0.457 433 F N 6.156 126.178 119.950 0.119 0.000 2.492 433 F HA 0.615 5.142 4.527 -0.001 0.000 0.327 433 F C 0.113 175.985 175.800 0.119 0.000 1.079 433 F CA -0.690 57.368 58.000 0.096 0.000 0.967 433 F CB 1.311 40.339 39.000 0.048 0.000 1.169 433 F HN 0.128 nan 8.300 nan 0.000 0.472 434 I N 1.339 122.044 120.570 0.225 0.000 2.474 434 I HA 0.467 4.637 4.170 -0.001 0.000 0.294 434 I C -0.152 175.955 176.117 -0.017 0.000 1.005 434 I CA -0.316 61.020 61.300 0.061 0.000 1.113 434 I CB 1.986 40.028 38.000 0.069 0.000 1.289 434 I HN 0.521 nan 8.210 nan 0.000 0.436 457 V N 2.050 121.871 119.914 -0.154 0.000 2.655 457 V HA 0.417 4.536 4.120 -0.001 0.000 0.300 457 V C 0.098 175.979 176.094 -0.355 0.000 1.044 457 V CA -0.296 61.828 62.300 -0.295 0.000 1.095 457 V CB 0.624 32.195 31.823 -0.421 0.000 0.952 457 V HN 0.602 nan 8.190 nan 0.000 0.485 458 M N 5.137 124.528 119.600 -0.349 0.000 2.364 458 M HA 0.572 5.052 4.480 -0.001 0.000 0.334 458 M C -0.880 175.223 176.300 -0.327 0.000 1.107 458 M CA -0.310 54.862 55.300 -0.213 0.000 0.988 458 M CB 1.418 33.968 32.600 -0.084 0.000 1.673 458 M HN 0.709 nan 8.290 nan 0.000 0.441 459 F N 2.128 122.212 119.950 0.223 0.000 2.443 459 F HA 0.518 5.045 4.527 -0.001 0.000 0.335 459 F C 0.284 176.247 175.800 0.272 0.000 1.104 459 F CA -0.609 57.503 58.000 0.188 0.000 1.013 459 F CB 1.566 40.638 39.000 0.121 0.000 1.136 459 F HN 0.339 nan 8.300 nan 0.000 0.470 460 K N 4.242 124.868 120.400 0.377 0.000 2.507 460 K HA 0.496 4.815 4.320 -0.001 0.000 0.251 460 K C -1.003 175.776 176.600 0.299 0.000 0.943 460 K CA -0.716 55.765 56.287 0.324 0.000 0.794 460 K CB 2.708 35.365 32.500 0.262 0.000 1.188 460 K HN 0.526 nan 8.250 nan 0.000 0.428 461 I N 2.225 122.939 120.570 0.240 0.000 2.618 461 I HA 0.111 4.280 4.170 -0.001 0.000 0.284 461 I C 0.894 177.200 176.117 0.314 0.000 1.146 461 I CA 0.412 61.816 61.300 0.173 0.000 1.425 461 I CB 0.629 38.677 38.000 0.080 0.000 1.383 461 I HN 0.776 nan 8.210 nan 0.000 0.562 462 G N 3.064 112.105 108.800 0.402 0.000 3.176 462 G HA2 0.305 4.264 3.960 -0.001 0.000 0.272 462 G HA3 0.305 4.264 3.960 -0.001 0.000 0.272 462 G C -0.747 174.436 174.900 0.472 0.000 1.349 462 G CA -0.377 45.021 45.100 0.497 0.000 0.953 462 G HN 0.592 nan 8.290 nan 0.000 0.559 463 D N -0.675 119.972 120.400 0.412 0.000 3.205 463 D HA -0.137 4.502 4.640 -0.001 0.000 0.227 463 D C 0.886 177.277 176.300 0.151 0.000 1.171 463 D CA 0.281 54.457 54.000 0.292 0.000 0.929 463 D CB -0.736 40.242 40.800 0.298 0.000 0.900 463 D HN 0.299 nan 8.370 nan 0.000 0.404 464 L N 0.867 122.090 121.223 0.000 0.000 2.672 464 L HA 0.193 4.532 4.340 -0.001 0.000 0.236 464 L C 2.411 179.185 176.870 -0.160 0.000 1.186 464 L CA 0.413 55.120 54.840 -0.222 0.000 0.977 464 L CB -0.083 41.745 42.059 -0.385 0.000 1.203 464 L HN 0.355 nan 8.230 nan 0.000 0.448 465 G N -1.137 107.639 108.800 -0.040 0.000 2.535 465 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.218 465 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.218 465 G C 0.894 175.684 174.900 -0.183 0.000 1.122 465 G CA 0.411 45.474 45.100 -0.062 0.000 0.769 465 G HN 0.480 nan 8.290 nan 0.000 0.549 466 H N -1.465 117.501 119.070 -0.173 0.000 2.592 466 H HA 0.347 4.902 4.556 -0.001 0.000 0.279 466 H C 0.492 175.714 175.328 -0.176 0.000 1.089 466 H CA -0.737 55.225 56.048 -0.143 0.000 1.150 466 H CB 0.645 30.346 29.762 -0.101 0.000 1.575 466 H HN 0.059 nan 8.280 nan 0.000 0.547 467 V N 1.334 121.163 119.914 -0.141 0.000 2.673 467 V HA 0.134 4.253 4.120 -0.001 0.000 0.303 467 V C 0.812 176.852 176.094 -0.090 0.000 1.046 467 V CA 0.674 62.891 62.300 -0.139 0.000 1.126 467 V CB 1.203 32.926 31.823 -0.166 0.000 0.934 467 V HN 0.381 nan 8.190 nan 0.000 0.487 468 T N 5.094 119.607 114.554 -0.068 0.000 2.883 468 T HA 0.422 4.771 4.350 -0.001 0.000 0.301 468 T C -0.350 174.316 174.700 -0.056 0.000 1.158 468 T CA -0.934 61.126 62.100 -0.067 0.000 1.007 468 T CB 1.195 70.008 68.868 -0.092 0.000 1.186 468 T HN 0.595 nan 8.240 nan 0.000 0.499 469 R N 2.337 122.805 120.500 -0.052 0.000 2.679 469 R HA 0.188 4.527 4.340 -0.001 0.000 0.268 469 R C 1.450 177.715 176.300 -0.059 0.000 1.044 469 R CA -0.074 55.997 56.100 -0.048 0.000 1.105 469 R CB -0.147 30.129 30.300 -0.041 0.000 0.989 469 R HN 0.709 nan 8.270 nan 0.000 0.447 470 I N 1.191 121.727 120.570 -0.055 0.000 2.530 470 I HA -0.247 3.922 4.170 -0.001 0.000 0.257 470 I C 0.728 176.813 176.117 -0.054 0.000 1.179 470 I CA 1.591 62.852 61.300 -0.066 0.000 1.440 470 I CB 0.268 38.226 38.000 -0.070 0.000 1.087 470 I HN 0.439 nan 8.210 nan 0.000 0.440 471 S N -0.234 115.440 115.700 -0.044 0.000 2.602 471 S HA 0.231 4.701 4.470 -0.001 0.000 0.240 471 S C 0.512 175.096 174.600 -0.026 0.000 0.992 471 S CA -0.413 57.769 58.200 -0.030 0.000 0.971 471 S CB 0.183 63.368 63.200 -0.024 0.000 0.855 471 S HN 0.229 nan 8.310 nan 0.000 0.481 472 S N 4.413 120.080 115.700 -0.054 0.000 2.552 472 S HA 0.085 4.554 4.470 -0.001 0.000 0.289 472 S C -1.172 173.398 174.600 -0.050 0.000 1.304 472 S CA -0.572 57.587 58.200 -0.067 0.000 1.063 472 S CB 0.474 63.604 63.200 -0.116 0.000 0.848 472 S HN 0.338 nan 8.310 nan 0.000 0.499 473 P HA 0.094 nan 4.420 nan 0.000 0.235 473 P C 0.159 177.514 177.300 0.092 0.000 1.177 473 P CA 0.725 63.880 63.100 0.091 0.000 0.785 473 P CB 0.125 31.860 31.700 0.059 0.000 0.885 474 Q N 0.049 119.815 119.800 -0.056 0.000 2.356 474 Q HA 0.663 5.002 4.340 -0.001 0.000 0.270 474 Q C -1.314 174.525 176.000 -0.267 0.000 1.058 474 Q CA -0.722 55.024 55.803 -0.096 0.000 0.802 474 Q CB 2.495 31.224 28.738 -0.016 0.000 1.303 474 Q HN -0.070 nan 8.270 nan 0.000 0.444 475 V N 1.498 121.191 119.914 -0.368 0.000 2.638 475 V HA 0.490 4.610 4.120 -0.001 0.000 0.306 475 V C -0.682 175.331 176.094 -0.136 0.000 1.052 475 V CA -0.867 61.219 62.300 -0.357 0.000 0.885 475 V CB 1.980 33.374 31.823 -0.715 0.000 0.999 475 V HN 0.987 nan 8.190 nan 0.000 0.424 476 E N 3.860 124.014 120.200 -0.077 0.000 2.180 476 E HA 0.214 4.563 4.350 -0.001 0.000 0.283 476 E C 0.040 176.716 176.600 0.126 0.000 1.061 476 E CA -0.095 56.307 56.400 0.002 0.000 0.861 476 E CB 0.492 30.149 29.700 -0.072 0.000 1.056 476 E HN 0.703 nan 8.360 nan 0.000 0.407 477 E N 2.607 122.885 120.200 0.130 0.000 2.392 477 E HA 0.324 4.674 4.350 -0.001 0.000 0.264 477 E C 0.595 177.301 176.600 0.176 0.000 1.024 477 E CA -0.178 56.308 56.400 0.144 0.000 0.903 477 E CB 0.696 30.468 29.700 0.119 0.000 0.963 477 E HN 0.583 nan 8.360 nan 0.000 0.432 478 G N 1.590 110.421 108.800 0.051 0.000 2.508 478 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.278 478 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.278 478 G C -0.230 174.671 174.900 0.002 0.000 1.389 478 G CA -0.586 44.403 45.100 -0.185 0.000 1.050 478 G HN 0.635 nan 8.290 nan 0.000 0.522 479 D N -0.510 119.894 120.400 0.007 0.000 2.586 479 D HA -0.072 4.568 4.640 -0.001 0.000 0.234 479 D C 1.963 178.395 176.300 0.220 0.000 1.132 479 D CA 0.640 54.722 54.000 0.137 0.000 0.860 479 D CB 0.934 41.858 40.800 0.205 0.000 1.159 479 D HN 0.256 nan 8.370 nan 0.000 0.490 480 S N 4.229 120.040 115.700 0.185 0.000 2.447 480 S HA -0.159 4.311 4.470 -0.001 0.000 0.233 480 S C 1.650 176.460 174.600 0.349 0.000 1.006 480 S CA 0.523 58.873 58.200 0.251 0.000 0.957 480 S CB -0.031 63.236 63.200 0.112 0.000 0.773 480 S HN 0.552 nan 8.310 nan 0.000 0.507 481 R N -0.260 120.348 120.500 0.180 0.000 2.193 481 R HA 0.067 4.406 4.340 -0.001 0.000 0.229 481 R C 0.607 176.658 176.300 -0.416 0.000 1.110 481 R CA 1.422 57.443 56.100 -0.132 0.000 0.988 481 R CB -0.316 29.766 30.300 -0.363 0.000 0.871 481 R HN 0.550 nan 8.270 nan 0.000 0.458 482 F N -0.891 119.139 119.950 0.134 0.000 2.746 482 F HA 0.200 4.727 4.527 -0.000 0.000 0.320 482 F C 0.102 176.066 175.800 0.274 0.000 1.097 482 F CA -0.761 57.320 58.000 0.135 0.000 1.195 482 F CB 0.539 39.564 39.000 0.042 0.000 1.056 482 F HN -0.112 nan 8.300 nan 0.000 0.562 483 L N 1.722 123.147 121.223 0.336 0.000 2.313 483 L HA 0.633 4.972 4.340 -0.001 0.000 0.282 483 L C 0.428 177.246 176.870 -0.086 0.000 1.092 483 L CA -0.633 54.337 54.840 0.216 0.000 0.831 483 L CB 0.131 42.360 42.059 0.284 0.000 1.159 483 L HN 0.087 nan 8.230 nan 0.000 0.442 484 A N 4.354 126.951 122.820 -0.371 0.000 2.407 484 A HA 0.152 4.471 4.320 -0.001 0.000 0.248 484 A C 1.204 178.565 177.584 -0.371 0.000 1.082 484 A CA 0.099 51.571 52.037 -0.942 0.000 0.785 484 A CB -0.099 18.431 19.000 -0.784 0.000 1.020 484 A HN 0.943 nan 8.150 nan 0.000 0.489 485 N N 0.698 119.169 118.700 -0.382 0.000 2.166 485 N HA -0.199 4.540 4.740 -0.001 0.000 0.186 485 N C 1.608 177.116 175.510 -0.003 0.000 1.019 485 N CA 1.566 54.590 53.050 -0.044 0.000 0.856 485 N CB 0.026 38.484 38.487 -0.048 0.000 0.993 485 N HN 0.850 nan 8.380 nan 0.000 0.426 486 E N 0.952 121.117 120.200 -0.060 0.000 2.118 486 E HA -0.125 4.224 4.350 -0.001 0.000 0.195 486 E C 2.033 178.637 176.600 0.005 0.000 0.992 486 E CA 1.072 57.460 56.400 -0.020 0.000 0.804 486 E CB -0.622 29.077 29.700 -0.002 0.000 0.741 486 E HN 0.220 nan 8.360 nan 0.000 0.458 487 V N 1.477 121.423 119.914 0.052 0.000 2.453 487 V HA -0.198 3.921 4.120 -0.001 0.000 0.247 487 V C 2.625 178.812 176.094 0.155 0.000 1.048 487 V CA 1.460 63.864 62.300 0.173 0.000 1.049 487 V CB -0.674 31.252 31.823 0.171 0.000 0.672 487 V HN 0.179 nan 8.190 nan 0.000 0.457 488 L N 0.174 121.465 121.223 0.113 0.000 2.131 488 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 488 L C 2.285 179.186 176.870 0.052 0.000 1.092 488 L CA 1.844 56.745 54.840 0.102 0.000 0.759 488 L CB -0.534 41.607 42.059 0.137 0.000 0.903 488 L HN 0.243 nan 8.230 nan 0.000 0.435 489 Q N 0.529 120.343 119.800 0.023 0.000 2.482 489 Q HA -0.049 4.290 4.340 -0.001 0.000 0.209 489 Q C 0.194 176.125 176.000 -0.115 0.000 0.961 489 Q CA 0.549 56.336 55.803 -0.027 0.000 0.945 489 Q CB -0.175 28.550 28.738 -0.022 0.000 1.012 489 Q HN 0.635 nan 8.270 nan 0.000 0.515 490 E N 0.314 120.410 120.200 -0.173 0.000 2.694 490 E HA -0.185 4.164 4.350 -0.001 0.000 0.272 490 E C -0.284 175.755 176.600 -0.935 0.000 1.040 490 E CA 0.294 56.382 56.400 -0.519 0.000 0.809 490 E CB -1.826 27.721 29.700 -0.254 0.000 1.389 490 E HN 0.189 nan 8.360 nan 0.000 0.413 491 N N 0.490 118.803 118.700 -0.645 0.000 2.501 491 N HA 0.181 4.920 4.740 -0.001 0.000 0.245 491 N C -0.768 174.553 175.510 -0.315 0.000 0.974 491 N CA -0.291 52.480 53.050 -0.465 0.000 0.941 491 N CB 0.375 38.748 38.487 -0.191 0.000 1.122 491 N HN 0.184 nan 8.380 nan 0.000 0.507 492 Y N 1.516 121.785 120.300 -0.052 0.000 2.720 492 Y HA 0.188 4.737 4.550 -0.001 0.000 0.277 492 Y C 1.418 177.244 175.900 -0.123 0.000 1.144 492 Y CA -0.556 57.506 58.100 -0.063 0.000 1.221 492 Y CB 0.598 39.030 38.460 -0.047 0.000 1.163 492 Y HN 0.407 nan 8.280 nan 0.000 0.537 493 T N -1.185 113.300 114.554 -0.115 0.000 2.995 493 T HA -0.088 4.261 4.350 -0.001 0.000 0.269 493 T C 0.552 174.932 174.700 -0.532 0.000 1.091 493 T CA 1.289 63.158 62.100 -0.384 0.000 1.128 493 T CB -0.122 68.361 68.868 -0.641 0.000 0.891 493 T HN 0.406 nan 8.240 nan 0.000 0.492 494 H N 0.101 119.191 119.070 0.034 0.000 2.716 494 H HA 0.366 4.922 4.556 -0.001 0.000 0.230 494 H C 0.930 176.260 175.328 0.002 0.000 1.401 494 H CA -0.412 55.641 56.048 0.007 0.000 1.168 494 H CB -0.107 29.658 29.762 0.005 0.000 1.935 494 H HN 0.205 nan 8.280 nan 0.000 0.538 495 L N 0.641 121.899 121.223 0.058 0.000 2.079 495 L HA -0.093 4.246 4.340 -0.001 0.000 0.210 495 L C -0.544 176.310 176.870 -0.028 0.000 1.081 495 L CA 1.158 56.017 54.840 0.030 0.000 0.752 495 L CB -1.237 40.818 42.059 -0.007 0.000 0.896 495 L HN 0.191 nan 8.230 nan 0.000 0.433 496 P HA -0.211 nan 4.420 nan 0.000 0.217 496 P C 1.193 178.486 177.300 -0.011 0.000 1.151 496 P CA 1.284 64.172 63.100 -0.354 0.000 0.849 496 P CB -0.018 31.418 31.700 -0.439 0.000 0.787 497 K N -0.788 119.642 120.400 0.050 0.000 2.288 497 K HA 0.077 4.397 4.320 -0.001 0.000 0.201 497 K C 1.981 178.663 176.600 0.137 0.000 1.048 497 K CA 1.105 57.454 56.287 0.102 0.000 0.956 497 K CB -1.050 31.495 32.500 0.075 0.000 0.746 497 K HN 0.094 nan 8.250 nan 0.000 0.461 498 A N 1.856 124.746 122.820 0.116 0.000 1.933 498 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 498 A C 1.667 179.369 177.584 0.196 0.000 1.175 498 A CA 1.743 53.859 52.037 0.132 0.000 0.628 498 A CB -0.260 18.796 19.000 0.094 0.000 0.814 498 A HN 0.164 nan 8.150 nan 0.000 0.444 499 D N -0.038 120.477 120.400 0.193 0.000 2.144 499 D HA -0.092 4.547 4.640 -0.001 0.000 0.200 499 D C 1.879 178.271 176.300 0.152 0.000 0.978 499 D CA 0.746 54.864 54.000 0.197 0.000 0.833 499 D CB -0.224 40.757 40.800 0.302 0.000 0.961 499 D HN 0.307 nan 8.370 nan 0.000 0.470 500 I N 0.600 121.274 120.570 0.173 0.000 2.163 500 I HA -0.234 3.936 4.170 -0.001 0.000 0.243 500 I C 2.330 178.504 176.117 0.095 0.000 1.085 500 I CA 0.843 62.211 61.300 0.113 0.000 1.347 500 I CB -1.161 36.911 38.000 0.119 0.000 1.044 500 I HN -0.017 nan 8.210 nan 0.000 0.408 501 F N 1.959 121.915 119.950 0.011 0.000 2.095 501 F HA -0.215 4.311 4.527 -0.002 0.000 0.298 501 F C 2.520 178.319 175.800 -0.002 0.000 1.104 501 F CA 1.995 59.986 58.000 -0.015 0.000 1.232 501 F CB -0.192 38.798 39.000 -0.016 0.000 0.987 501 F HN 0.029 nan 8.300 nan 0.000 0.475 502 A N 0.309 123.270 122.820 0.235 0.000 1.933 502 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 502 A C 2.064 179.662 177.584 0.022 0.000 1.175 502 A CA 1.678 53.828 52.037 0.189 0.000 0.628 502 A CB -1.195 17.920 19.000 0.192 0.000 0.814 502 A HN 0.545 nan 8.150 nan 0.000 0.444 503 L N -0.214 120.983 121.223 -0.044 0.000 2.027 503 L HA -0.020 4.319 4.340 -0.001 0.000 0.206 503 L C 2.636 179.418 176.870 -0.147 0.000 1.074 503 L CA 2.184 56.958 54.840 -0.109 0.000 0.745 503 L CB -0.927 41.072 42.059 -0.101 0.000 0.898 503 L HN 0.327 nan 8.230 nan 0.000 0.433 504 A N -0.232 122.477 122.820 -0.185 0.000 1.892 504 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 504 A C 2.296 179.723 177.584 -0.260 0.000 1.188 504 A CA 2.320 54.205 52.037 -0.253 0.000 0.631 504 A CB -1.064 17.744 19.000 -0.319 0.000 0.822 504 A HN 0.529 nan 8.150 nan 0.000 0.447 505 L N -0.991 120.069 121.223 -0.271 0.000 2.093 505 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 505 L C 2.768 179.641 176.870 0.004 0.000 1.085 505 L CA 1.601 56.315 54.840 -0.209 0.000 0.755 505 L CB -0.867 41.007 42.059 -0.309 0.000 0.904 505 L HN 0.364 nan 8.230 nan 0.000 0.435 506 T N -0.422 114.177 114.554 0.074 0.000 2.720 506 T HA -0.170 4.180 4.350 -0.001 0.000 0.268 506 T C 1.964 176.565 174.700 -0.165 0.000 1.037 506 T CA 1.420 63.503 62.100 -0.029 0.000 1.144 506 T CB -0.177 68.569 68.868 -0.204 0.000 0.864 506 T HN 0.079 nan 8.240 nan 0.000 0.444 507 V N 1.036 120.835 119.914 -0.191 0.000 2.515 507 V HA -0.103 4.016 4.120 -0.001 0.000 0.250 507 V C 2.599 178.578 176.094 -0.191 0.000 1.058 507 V CA 1.011 63.185 62.300 -0.210 0.000 1.064 507 V CB -0.571 31.153 31.823 -0.164 0.000 0.675 507 V HN 0.314 nan 8.190 nan 0.000 0.461 508 V N -0.797 119.004 119.914 -0.190 0.000 2.295 508 V HA -0.287 3.832 4.120 -0.001 0.000 0.246 508 V C 2.563 178.559 176.094 -0.164 0.000 1.049 508 V CA 2.246 64.436 62.300 -0.184 0.000 1.024 508 V CB -0.732 30.963 31.823 -0.213 0.000 0.648 508 V HN 0.645 nan 8.190 nan 0.000 0.447 509 C N 0.424 119.639 119.300 -0.142 0.000 2.393 509 C HA -0.190 4.269 4.460 -0.001 0.000 0.276 509 C C 3.111 178.001 174.990 -0.166 0.000 1.215 509 C CA 0.953 59.898 59.018 -0.121 0.000 1.743 509 C CB -1.497 26.216 27.740 -0.045 0.000 2.044 509 C HN 0.635 nan 8.230 nan 0.000 0.464 510 A N 0.436 123.086 122.820 -0.284 0.000 1.978 510 A HA 0.048 4.367 4.320 -0.001 0.000 0.220 510 A C 2.257 179.705 177.584 -0.226 0.000 1.170 510 A CA 2.004 53.738 52.037 -0.506 0.000 0.636 510 A CB -0.780 17.631 19.000 -0.982 0.000 0.810 510 A HN 0.665 nan 8.150 nan 0.000 0.448 511 A N -2.051 120.689 122.820 -0.134 0.000 2.239 511 A HA 0.367 4.687 4.320 -0.001 0.000 0.209 511 A C 1.794 179.280 177.584 -0.162 0.000 1.171 511 A CA 1.447 53.467 52.037 -0.029 0.000 0.768 511 A CB -0.818 18.175 19.000 -0.011 0.000 0.790 511 A HN 1.872 nan 8.150 nan 0.000 0.478 512 G N -2.613 106.024 108.800 -0.271 0.000 2.192 512 G HA2 0.185 4.144 3.960 -0.001 0.000 0.193 512 G HA3 0.185 4.144 3.960 -0.001 0.000 0.193 512 G C 0.466 175.128 174.900 -0.397 0.000 0.999 512 G CA 0.119 44.793 45.100 -0.711 0.000 0.659 512 G HN 1.533 nan 8.290 nan 0.000 0.503 513 A N 0.479 123.171 122.820 -0.215 0.000 2.547 513 A HA 0.462 4.782 4.320 -0.001 0.000 0.233 513 A C 0.842 178.397 177.584 -0.048 0.000 1.067 513 A CA 0.475 52.432 52.037 -0.133 0.000 0.763 513 A CB 0.247 19.164 19.000 -0.139 0.000 1.007 513 A HN 0.375 nan 8.150 nan 0.000 0.506 514 E N 0.871 121.061 120.200 -0.016 0.000 2.438 514 E HA 0.126 4.476 4.350 -0.001 0.000 0.261 514 E C -2.039 174.504 176.600 -0.095 0.000 1.103 514 E CA -1.144 55.255 56.400 -0.001 0.000 0.959 514 E CB -0.470 29.235 29.700 0.008 0.000 0.958 514 E HN 0.371 nan 8.360 nan 0.000 0.447 515 P HA -0.048 nan 4.420 nan 0.000 0.261 515 P C -0.245 176.983 177.300 -0.120 0.000 1.173 515 P CA 0.490 63.506 63.100 -0.140 0.000 0.760 515 P CB 0.296 31.912 31.700 -0.140 0.000 0.783 516 L N 5.829 126.957 121.223 -0.158 0.000 2.439 516 L HA 0.254 4.594 4.340 -0.001 0.000 0.269 516 L C -1.506 175.297 176.870 -0.113 0.000 1.179 516 L CA -1.801 52.922 54.840 -0.196 0.000 0.828 516 L CB -0.102 41.723 42.059 -0.391 0.000 1.106 516 L HN 0.294 nan 8.230 nan 0.000 0.467 517 P HA 0.154 nan 4.420 nan 0.000 0.275 517 P C -0.426 176.953 177.300 0.132 0.000 1.228 517 P CA -0.354 62.769 63.100 0.038 0.000 0.786 517 P CB 0.905 32.654 31.700 0.081 0.000 0.927 518 R N 1.423 121.976 120.500 0.089 0.000 2.223 518 R HA 0.089 4.429 4.340 -0.001 0.000 0.198 518 R C 0.305 176.537 176.300 -0.113 0.000 0.984 518 R CA 0.568 56.703 56.100 0.059 0.000 1.018 518 R CB -0.174 30.123 30.300 -0.005 0.000 0.945 518 R HN 0.678 nan 8.270 nan 0.000 0.479 519 N N -1.721 116.925 118.700 -0.089 0.000 3.339 519 N HA 0.424 5.163 4.740 -0.001 0.000 0.275 519 N C -0.443 175.070 175.510 0.005 0.000 1.514 519 N CA -0.249 52.642 53.050 -0.265 0.000 0.879 519 N CB 0.475 38.805 38.487 -0.262 0.000 1.557 519 N HN 0.042 nan 8.380 nan 0.000 0.524 520 G N -0.870 107.963 108.800 0.054 0.000 2.685 520 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.387 520 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.387 520 G C -0.562 174.498 174.900 0.267 0.000 1.324 520 G CA 0.216 45.395 45.100 0.132 0.000 0.878 520 G HN 0.656 nan 8.290 nan 0.000 0.527 521 D N 0.070 120.580 120.400 0.182 0.000 2.144 521 D HA -0.070 4.569 4.640 -0.001 0.000 0.199 521 D C 2.558 178.967 176.300 0.181 0.000 0.984 521 D CA 1.800 55.909 54.000 0.181 0.000 0.834 521 D CB -0.062 40.791 40.800 0.088 0.000 0.955 521 D HN 0.621 nan 8.370 nan 0.000 0.465 522 Q N -0.770 119.110 119.800 0.133 0.000 2.167 522 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 522 Q C 2.025 178.086 176.000 0.102 0.000 0.970 522 Q CA 0.775 56.629 55.803 0.085 0.000 0.855 522 Q CB -0.141 28.623 28.738 0.044 0.000 0.911 522 Q HN 0.390 nan 8.270 nan 0.000 0.438 523 W N 1.349 122.620 121.300 -0.047 0.000 2.333 523 W HA -0.229 4.430 4.660 -0.002 0.000 0.316 523 W C 2.115 178.546 176.519 -0.146 0.000 1.215 523 W CA 1.715 58.984 57.345 -0.125 0.000 1.278 523 W CB -0.133 29.212 29.460 -0.192 0.000 1.154 523 W HN 0.226 nan 8.180 nan 0.000 0.486 524 H N -0.494 118.807 119.070 0.385 0.000 2.387 524 H HA -0.159 4.397 4.556 -0.001 0.000 0.299 524 H C 1.882 177.225 175.328 0.025 0.000 1.090 524 H CA 1.978 58.173 56.048 0.245 0.000 1.332 524 H CB -0.646 29.259 29.762 0.238 0.000 1.386 524 H HN 0.253 nan 8.280 nan 0.000 0.516 525 E N 1.272 121.537 120.200 0.110 0.000 2.058 525 E HA -0.123 4.226 4.350 -0.001 0.000 0.194 525 E C 2.308 178.870 176.600 -0.065 0.000 0.997 525 E CA 1.002 57.411 56.400 0.016 0.000 0.801 525 E CB -0.389 29.318 29.700 0.013 0.000 0.746 525 E HN 0.415 nan 8.360 nan 0.000 0.450 526 I N -0.043 120.451 120.570 -0.126 0.000 2.208 526 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 526 I C 2.285 178.313 176.117 -0.149 0.000 1.097 526 I CA 1.199 62.392 61.300 -0.177 0.000 1.363 526 I CB -0.206 37.637 38.000 -0.262 0.000 1.051 526 I HN 0.004 nan 8.210 nan 0.000 0.413 527 R N 0.591 120.948 120.500 -0.238 0.000 2.285 527 R HA -0.071 4.268 4.340 -0.001 0.000 0.213 527 R C 1.807 178.048 176.300 -0.099 0.000 1.068 527 R CA 0.619 56.587 56.100 -0.221 0.000 1.004 527 R CB -0.219 29.788 30.300 -0.488 0.000 0.873 527 R HN 0.312 nan 8.270 nan 0.000 0.467 528 Q N -0.820 118.936 119.800 -0.073 0.000 2.444 528 Q HA 0.195 4.535 4.340 -0.001 0.000 0.206 528 Q C 0.805 176.732 176.000 -0.122 0.000 0.948 528 Q CA 0.831 56.590 55.803 -0.073 0.000 0.946 528 Q CB 0.435 29.147 28.738 -0.044 0.000 1.027 528 Q HN 0.434 nan 8.270 nan 0.000 0.513 529 G N -0.501 108.230 108.800 -0.115 0.000 2.141 529 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.231 529 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.231 529 G C 0.273 175.091 174.900 -0.137 0.000 0.984 529 G CA 0.231 45.243 45.100 -0.146 0.000 0.660 529 G HN 0.584 nan 8.290 nan 0.000 0.525 530 R N 0.257 120.685 120.500 -0.120 0.000 2.221 530 R HA 0.800 5.139 4.340 -0.001 0.000 0.327 530 R C 0.480 176.698 176.300 -0.137 0.000 1.033 530 R CA -0.249 55.783 56.100 -0.113 0.000 0.887 530 R CB 0.481 30.729 30.300 -0.086 0.000 1.057 530 R HN 0.616 nan 8.270 nan 0.000 0.455 531 L N 4.077 125.215 121.223 -0.143 0.000 2.416 531 L HA 0.266 4.605 4.340 -0.001 0.000 0.272 531 L C -1.631 175.149 176.870 -0.149 0.000 1.161 531 L CA -1.575 53.163 54.840 -0.170 0.000 0.845 531 L CB 1.344 43.302 42.059 -0.168 0.000 1.119 531 L HN 0.563 nan 8.230 nan 0.000 0.464 532 P HA 0.040 nan 4.420 nan 0.000 0.270 532 P C -0.534 176.695 177.300 -0.117 0.000 1.223 532 P CA -0.450 62.568 63.100 -0.137 0.000 0.785 532 P CB 0.368 31.974 31.700 -0.156 0.000 0.923 533 R N 2.138 122.583 120.500 -0.092 0.000 2.504 533 R HA 0.082 4.422 4.340 -0.001 0.000 0.291 533 R C -0.545 175.700 176.300 -0.093 0.000 0.974 533 R CA 0.346 56.399 56.100 -0.078 0.000 1.077 533 R CB -0.461 29.805 30.300 -0.057 0.000 0.926 533 R HN 0.439 nan 8.270 nan 0.000 0.407 534 I N 7.842 128.359 120.570 -0.089 0.000 2.378 534 I HA 0.241 4.410 4.170 -0.001 0.000 0.291 534 I C -1.453 174.615 176.117 -0.082 0.000 0.992 534 I CA -2.309 58.929 61.300 -0.103 0.000 1.154 534 I CB 2.234 40.182 38.000 -0.086 0.000 1.315 534 I HN 0.572 nan 8.210 nan 0.000 0.448 535 P HA 0.044 nan 4.420 nan 0.000 0.243 535 P C -1.060 176.259 177.300 0.032 0.000 1.668 535 P CA 0.091 63.157 63.100 -0.057 0.000 0.898 535 P CB -0.201 31.436 31.700 -0.105 0.000 1.637 536 Q N -2.146 117.675 119.800 0.036 0.000 2.534 536 Q HA 0.494 4.833 4.340 -0.001 0.000 0.290 536 Q C -1.575 174.459 176.000 0.058 0.000 0.991 536 Q CA -1.191 54.661 55.803 0.082 0.000 0.783 536 Q CB 1.059 29.882 28.738 0.143 0.000 1.470 536 Q HN -0.252 nan 8.270 nan 0.000 0.406 537 V N 2.194 122.144 119.914 0.060 0.000 2.461 537 V HA 0.366 4.486 4.120 -0.001 0.000 0.275 537 V C -0.175 175.961 176.094 0.070 0.000 1.047 537 V CA -0.349 61.982 62.300 0.051 0.000 0.955 537 V CB 0.414 32.261 31.823 0.040 0.000 0.988 537 V HN 0.553 nan 8.190 nan 0.000 0.471 538 L N 3.835 125.109 121.223 0.084 0.000 2.330 538 L HA 0.554 4.894 4.340 -0.001 0.000 0.271 538 L C 0.718 177.656 176.870 0.112 0.000 1.013 538 L CA -0.639 54.282 54.840 0.134 0.000 0.816 538 L CB 2.076 44.276 42.059 0.236 0.000 1.287 538 L HN 0.762 nan 8.230 nan 0.000 0.435 539 S N 0.294 116.064 115.700 0.118 0.000 2.571 539 S HA -0.126 4.344 4.470 -0.001 0.000 0.298 539 S C 0.801 175.467 174.600 0.111 0.000 1.280 539 S CA 0.038 58.298 58.200 0.100 0.000 1.052 539 S CB 0.732 63.984 63.200 0.088 0.000 0.799 539 S HN 0.822 nan 8.310 nan 0.000 0.501 540 Q N 1.247 121.089 119.800 0.070 0.000 2.096 540 Q HA -0.214 4.125 4.340 -0.001 0.000 0.204 540 Q C 2.143 178.181 176.000 0.064 0.000 0.982 540 Q CA 2.002 57.836 55.803 0.052 0.000 0.850 540 Q CB -0.173 28.587 28.738 0.038 0.000 0.901 540 Q HN 0.959 nan 8.270 nan 0.000 0.422 541 E N -0.751 119.504 120.200 0.091 0.000 2.077 541 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 541 E C 1.670 178.355 176.600 0.142 0.000 0.989 541 E CA 0.966 57.433 56.400 0.111 0.000 0.800 541 E CB -0.087 29.686 29.700 0.121 0.000 0.746 541 E HN 0.320 nan 8.360 nan 0.000 0.452 542 F N 1.186 121.124 119.950 -0.021 0.000 2.113 542 F HA -0.135 4.392 4.527 -0.001 0.000 0.297 542 F C 2.374 178.137 175.800 -0.063 0.000 1.103 542 F CA 1.523 59.493 58.000 -0.051 0.000 1.248 542 F CB -0.669 38.309 39.000 -0.037 0.000 0.999 542 F HN -0.082 nan 8.300 nan 0.000 0.475 543 T N 0.147 114.643 114.554 -0.096 0.000 2.759 543 T HA -0.204 4.145 4.350 -0.001 0.000 0.269 543 T C 1.792 176.384 174.700 -0.179 0.000 1.042 543 T CA 1.828 63.815 62.100 -0.189 0.000 1.140 543 T CB -0.302 68.521 68.868 -0.074 0.000 0.864 543 T HN 0.368 nan 8.240 nan 0.000 0.455 544 E N 0.412 120.555 120.200 -0.095 0.000 2.077 544 E HA -0.096 4.254 4.350 -0.001 0.000 0.193 544 E C 2.143 178.688 176.600 -0.092 0.000 0.989 544 E CA 0.730 57.093 56.400 -0.061 0.000 0.800 544 E CB -0.247 29.453 29.700 -0.000 0.000 0.746 544 E HN 0.205 nan 8.360 nan 0.000 0.452 545 L N 1.230 122.368 121.223 -0.142 0.000 1.989 545 L HA -0.201 4.139 4.340 -0.001 0.000 0.211 545 L C 2.069 178.786 176.870 -0.255 0.000 1.071 545 L CA 1.676 56.385 54.840 -0.219 0.000 0.749 545 L CB -0.575 41.291 42.059 -0.323 0.000 0.890 545 L HN 0.135 nan 8.230 nan 0.000 0.431 546 L N -0.613 120.385 121.223 -0.374 0.000 2.083 546 L HA -0.245 4.094 4.340 -0.001 0.000 0.209 546 L C 2.664 179.385 176.870 -0.248 0.000 1.083 546 L CA 1.738 56.359 54.840 -0.366 0.000 0.752 546 L CB -0.649 41.117 42.059 -0.487 0.000 0.899 546 L HN 0.366 nan 8.230 nan 0.000 0.433 547 K N -0.008 120.273 120.400 -0.199 0.000 2.025 547 K HA -0.156 4.164 4.320 -0.001 0.000 0.207 547 K C 2.117 178.676 176.600 -0.069 0.000 1.049 547 K CA 1.145 57.349 56.287 -0.138 0.000 0.933 547 K CB -0.055 32.379 32.500 -0.111 0.000 0.714 547 K HN 0.069 nan 8.250 nan 0.000 0.438 548 V N 1.467 121.361 119.914 -0.034 0.000 2.407 548 V HA -0.240 3.880 4.120 -0.001 0.000 0.248 548 V C 2.093 178.216 176.094 0.047 0.000 1.055 548 V CA 1.723 64.052 62.300 0.049 0.000 1.049 548 V CB -0.244 31.606 31.823 0.044 0.000 0.662 548 V HN 0.414 nan 8.190 nan 0.000 0.455 549 M N -0.139 119.443 119.600 -0.030 0.000 2.358 549 M HA -0.050 4.429 4.480 -0.001 0.000 0.264 549 M C 1.642 177.941 176.300 -0.002 0.000 1.064 549 M CA 1.821 57.103 55.300 -0.029 0.000 1.093 549 M CB -0.274 32.262 32.600 -0.107 0.000 1.401 549 M HN 0.573 nan 8.290 nan 0.000 0.440 550 I N -3.611 116.930 120.570 -0.047 0.000 3.891 550 I HA 0.174 4.343 4.170 -0.001 0.000 0.331 550 I C 0.759 176.964 176.117 0.146 0.000 1.406 550 I CA -0.529 60.782 61.300 0.019 0.000 1.139 550 I CB -0.458 37.359 38.000 -0.305 0.000 1.056 550 I HN 0.027 nan 8.210 nan 0.000 0.399 551 H N 4.763 123.861 119.070 0.048 0.000 3.064 551 H HA 0.083 4.638 4.556 -0.001 0.000 0.329 551 H C -1.456 173.893 175.328 0.034 0.000 1.020 551 H CA -0.855 55.207 56.048 0.023 0.000 1.402 551 H CB 1.338 31.101 29.762 0.001 0.000 1.379 551 H HN 0.159 nan 8.280 nan 0.000 0.594 552 P HA -0.103 nan 4.420 nan 0.000 0.226 552 P C 0.235 177.626 177.300 0.151 0.000 1.153 552 P CA 0.740 63.866 63.100 0.043 0.000 0.777 552 P CB 0.339 32.010 31.700 -0.048 0.000 0.794 553 D N 0.677 121.303 120.400 0.376 0.000 2.347 553 D HA 0.116 4.755 4.640 -0.001 0.000 0.235 553 D C -1.559 174.759 176.300 0.031 0.000 1.149 553 D CA -2.578 51.505 54.000 0.139 0.000 0.850 553 D CB 1.076 41.900 40.800 0.040 0.000 1.061 553 D HN -0.063 nan 8.370 nan 0.000 0.487 554 P HA -0.133 nan 4.420 nan 0.000 0.219 554 P C 0.692 177.899 177.300 -0.155 0.000 1.146 554 P CA 1.063 64.131 63.100 -0.053 0.000 0.808 554 P CB 0.292 31.981 31.700 -0.018 0.000 0.779 555 E N -0.562 119.471 120.200 -0.278 0.000 2.268 555 E HA -0.097 4.252 4.350 -0.001 0.000 0.195 555 E C 2.022 178.512 176.600 -0.184 0.000 0.995 555 E CA 0.427 56.661 56.400 -0.276 0.000 0.836 555 E CB -0.259 29.258 29.700 -0.305 0.000 0.763 555 E HN 0.208 nan 8.360 nan 0.000 0.491 556 R N 1.155 121.525 120.500 -0.217 0.000 2.148 556 R HA 0.042 4.382 4.340 -0.001 0.000 0.223 556 R C 0.835 177.064 176.300 -0.118 0.000 1.088 556 R CA 0.419 56.364 56.100 -0.259 0.000 0.985 556 R CB -0.214 29.682 30.300 -0.672 0.000 0.880 556 R HN 0.143 nan 8.270 nan 0.000 0.451 557 R N 1.842 122.313 120.500 -0.048 0.000 2.643 557 R HA 0.105 4.444 4.340 -0.001 0.000 0.270 557 R C -2.062 174.245 176.300 0.013 0.000 1.061 557 R CA -1.341 54.769 56.100 0.017 0.000 1.107 557 R CB -0.125 30.210 30.300 0.058 0.000 0.999 557 R HN 0.037 nan 8.270 nan 0.000 0.460 558 P HA -0.007 nan 4.420 nan 0.000 0.274 558 P C -0.394 176.942 177.300 0.061 0.000 1.231 558 P CA -0.320 62.811 63.100 0.051 0.000 0.790 558 P CB 1.082 32.831 31.700 0.083 0.000 0.951 559 S N 1.223 116.962 115.700 0.065 0.000 2.596 559 S HA 0.245 4.715 4.470 -0.001 0.000 0.260 559 S C 1.600 176.261 174.600 0.103 0.000 1.336 559 S CA 0.086 58.342 58.200 0.094 0.000 0.993 559 S CB 0.073 63.323 63.200 0.083 0.000 0.923 559 S HN 0.541 nan 8.310 nan 0.000 0.567 560 A N 1.426 124.327 122.820 0.136 0.000 1.933 560 A HA -0.069 4.251 4.320 -0.001 0.000 0.218 560 A C 2.197 179.818 177.584 0.062 0.000 1.175 560 A CA 1.652 53.733 52.037 0.073 0.000 0.628 560 A CB -0.873 18.129 19.000 0.003 0.000 0.814 560 A HN 0.928 nan 8.150 nan 0.000 0.444 561 M N -0.382 119.264 119.600 0.077 0.000 2.067 561 M HA -0.135 4.345 4.480 -0.001 0.000 0.260 561 M C 2.365 178.706 176.300 0.069 0.000 1.069 561 M CA 1.745 57.087 55.300 0.069 0.000 1.117 561 M CB -0.306 32.335 32.600 0.069 0.000 1.334 561 M HN 0.425 nan 8.290 nan 0.000 0.407 562 A N 0.543 123.406 122.820 0.071 0.000 1.917 562 A HA -0.233 4.086 4.320 -0.001 0.000 0.219 562 A C 2.006 179.665 177.584 0.124 0.000 1.182 562 A CA 1.858 53.942 52.037 0.079 0.000 0.633 562 A CB -1.169 17.875 19.000 0.073 0.000 0.819 562 A HN 0.598 nan 8.150 nan 0.000 0.448 563 L N 0.436 121.726 121.223 0.112 0.000 1.990 563 L HA -0.197 4.143 4.340 -0.001 0.000 0.213 563 L C 2.638 179.574 176.870 0.110 0.000 1.072 563 L CA 2.727 57.631 54.840 0.106 0.000 0.755 563 L CB -0.635 41.452 42.059 0.046 0.000 0.889 563 L HN 0.471 nan 8.230 nan 0.000 0.432 564 V N -2.953 117.008 119.914 0.079 0.000 2.626 564 V HA -0.191 3.928 4.120 -0.001 0.000 0.252 564 V C 2.165 178.308 176.094 0.083 0.000 1.067 564 V CA 1.836 64.178 62.300 0.070 0.000 1.081 564 V CB -0.900 30.956 31.823 0.056 0.000 0.686 564 V HN 0.521 nan 8.190 nan 0.000 0.468 565 K N -0.782 119.670 120.400 0.088 0.000 2.444 565 K HA 0.111 4.430 4.320 -0.001 0.000 0.193 565 K C 0.801 177.450 176.600 0.083 0.000 1.024 565 K CA -0.205 56.124 56.287 0.070 0.000 1.077 565 K CB -0.168 32.359 32.500 0.046 0.000 0.833 565 K HN 0.586 nan 8.250 nan 0.000 0.517 566 H N 1.069 120.157 119.070 0.031 0.000 3.001 566 H HA -0.044 4.512 4.556 -0.001 0.000 0.334 566 H C 1.117 176.465 175.328 0.033 0.000 1.034 566 H CA 0.656 56.724 56.048 0.033 0.000 1.420 566 H CB 1.157 30.944 29.762 0.041 0.000 1.405 566 H HN 0.149 nan 8.280 nan 0.000 0.593 567 S N 2.821 118.528 115.700 0.011 0.000 2.423 567 S HA -0.114 4.356 4.470 -0.001 0.000 0.231 567 S C 2.153 176.873 174.600 0.199 0.000 1.014 567 S CA 0.930 59.176 58.200 0.077 0.000 0.965 567 S CB -0.414 62.779 63.200 -0.012 0.000 0.785 567 S HN 0.409 nan 8.310 nan 0.000 0.495 568 V N 1.937 122.112 119.914 0.436 0.000 2.490 568 V HA -0.051 4.068 4.120 -0.001 0.000 0.250 568 V C 2.178 178.352 176.094 0.132 0.000 1.061 568 V CA 1.496 63.945 62.300 0.248 0.000 1.064 568 V CB -0.766 31.184 31.823 0.212 0.000 0.670 568 V HN 0.538 nan 8.190 nan 0.000 0.461 569 L N -0.488 120.827 121.223 0.153 0.000 2.592 569 L HA 0.221 4.560 4.340 -0.001 0.000 0.227 569 L C 1.079 177.984 176.870 0.059 0.000 1.127 569 L CA -0.142 54.745 54.840 0.079 0.000 0.884 569 L CB -0.566 41.544 42.059 0.085 0.000 1.065 569 L HN 0.369 nan 8.230 nan 0.000 0.457 570 L N 0.000 121.264 121.223 0.068 0.000 2.949 570 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 570 L CA 0.000 54.866 54.840 0.043 0.000 0.813 570 L CB 0.000 42.083 42.059 0.040 0.000 0.961 570 L HN 0.000 nan 8.230 nan 0.000 0.502